REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3af2_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.597 176.600 -0.006 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 6 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 7 P HA 0.432 nan 4.420 nan 0.000 0.274 7 P C -1.043 176.246 177.300 -0.018 0.000 1.256 7 P CA -0.584 62.507 63.100 -0.015 0.000 0.795 7 P CB 1.442 33.130 31.700 -0.020 0.000 1.038 8 S N -0.300 115.384 115.700 -0.027 0.000 2.543 8 S HA 0.431 4.900 4.470 -0.002 0.000 0.271 8 S C -2.250 172.290 174.600 -0.100 0.000 1.148 8 S CA -1.019 57.162 58.200 -0.032 0.000 0.914 8 S CB 1.377 64.599 63.200 0.036 0.000 1.096 8 S HN 0.312 nan 8.310 nan 0.000 0.471 9 P HA 0.073 nan 4.420 nan 0.000 0.228 9 P C -0.562 176.557 177.300 -0.301 0.000 1.151 9 P CA 0.881 63.764 63.100 -0.363 0.000 0.770 9 P CB -0.179 31.154 31.700 -0.612 0.000 0.786 10 Y N -1.259 119.033 120.300 -0.012 0.000 2.446 10 Y HA 0.470 5.018 4.550 -0.002 0.000 0.338 10 Y C 0.260 176.151 175.900 -0.014 0.000 1.055 10 Y CA -1.402 56.695 58.100 -0.005 0.000 1.101 10 Y CB 1.741 40.190 38.460 -0.019 0.000 1.221 10 Y HN -0.372 nan 8.280 nan 0.000 0.460 11 V N 4.107 124.128 119.914 0.177 0.000 2.448 11 V HA 0.411 4.530 4.120 -0.002 0.000 0.295 11 V C -0.592 175.457 176.094 -0.074 0.000 1.025 11 V CA -0.659 61.639 62.300 -0.003 0.000 0.859 11 V CB 1.214 32.974 31.823 -0.103 0.000 0.988 11 V HN 0.761 nan 8.190 nan 0.000 0.431 12 E N 5.612 125.716 120.200 -0.160 0.000 2.366 12 E HA 0.362 4.711 4.350 -0.002 0.000 0.266 12 E C -1.371 175.031 176.600 -0.330 0.000 1.051 12 E CA 0.143 56.467 56.400 -0.128 0.000 0.884 12 E CB 1.471 31.124 29.700 -0.079 0.000 1.006 12 E HN 0.555 nan 8.360 nan 0.000 0.417 13 F N 0.794 120.796 119.950 0.086 0.000 2.565 13 F HA 0.131 4.656 4.527 -0.002 0.000 0.313 13 F C 0.368 176.218 175.800 0.083 0.000 1.091 13 F CA -1.118 56.963 58.000 0.135 0.000 0.915 13 F CB 1.518 40.688 39.000 0.284 0.000 1.208 13 F HN 0.320 nan 8.300 nan 0.000 0.453 14 D N 0.329 120.897 120.400 0.279 0.000 2.451 14 D HA 0.270 4.909 4.640 -0.002 0.000 0.259 14 D C 1.092 177.539 176.300 0.245 0.000 1.201 14 D CA -0.636 53.485 54.000 0.201 0.000 1.028 14 D CB 0.763 41.642 40.800 0.131 0.000 1.095 14 D HN 0.514 nan 8.370 nan 0.000 0.539 15 R N -0.536 120.066 120.500 0.170 0.000 2.092 15 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 15 R C 2.227 178.644 176.300 0.195 0.000 1.119 15 R CA 1.152 57.359 56.100 0.179 0.000 0.970 15 R CB -0.122 30.250 30.300 0.120 0.000 0.864 15 R HN 0.494 nan 8.270 nan 0.000 0.440 16 R N 0.279 120.872 120.500 0.155 0.000 2.143 16 R HA -0.262 4.077 4.340 -0.002 0.000 0.239 16 R C 2.319 178.717 176.300 0.164 0.000 1.126 16 R CA 2.680 58.861 56.100 0.134 0.000 0.927 16 R CB -0.201 30.166 30.300 0.111 0.000 0.860 16 R HN 0.421 nan 8.270 nan 0.000 0.433 17 Q N -1.046 118.891 119.800 0.229 0.000 2.119 17 Q HA -0.203 4.136 4.340 -0.002 0.000 0.201 17 Q C 1.959 178.121 176.000 0.270 0.000 0.972 17 Q CA 1.302 57.274 55.803 0.283 0.000 0.847 17 Q CB -0.347 28.628 28.738 0.395 0.000 0.903 17 Q HN 0.555 nan 8.270 nan 0.000 0.433 18 W N 3.274 124.620 121.300 0.076 0.000 2.358 18 W HA -0.169 4.492 4.660 0.002 0.000 0.303 18 W C 1.962 178.422 176.519 -0.099 0.000 1.208 18 W CA 1.808 59.052 57.345 -0.169 0.000 1.274 18 W CB -0.001 29.343 29.460 -0.193 0.000 1.138 18 W HN 0.140 nan 8.180 nan 0.000 0.515 19 R N 0.660 121.222 120.500 0.103 0.000 2.193 19 R HA 0.038 4.377 4.340 -0.002 0.000 0.213 19 R C 1.970 178.238 176.300 -0.054 0.000 1.055 19 R CA 1.255 57.376 56.100 0.034 0.000 0.995 19 R CB -1.044 29.325 30.300 0.115 0.000 0.893 19 R HN -0.018 nan 8.270 nan 0.000 0.459 20 A N 1.624 124.419 122.820 -0.041 0.000 2.178 20 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 20 A C 1.873 179.387 177.584 -0.116 0.000 1.157 20 A CA 0.759 52.767 52.037 -0.047 0.000 0.689 20 A CB -0.291 18.707 19.000 -0.003 0.000 0.787 20 A HN 0.365 nan 8.150 nan 0.000 0.465 21 L N -1.357 119.715 121.223 -0.252 0.000 2.628 21 L HA 0.148 4.487 4.340 -0.002 0.000 0.229 21 L C 2.181 178.880 176.870 -0.285 0.000 1.137 21 L CA 0.066 54.712 54.840 -0.323 0.000 0.909 21 L CB -0.296 41.420 42.059 -0.572 0.000 1.137 21 L HN 0.470 nan 8.230 nan 0.000 0.470 22 R N 0.630 121.014 120.500 -0.194 0.000 2.096 22 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 22 R C 1.257 177.529 176.300 -0.047 0.000 1.127 22 R CA 0.848 56.891 56.100 -0.095 0.000 0.968 22 R CB 0.143 30.422 30.300 -0.034 0.000 0.861 22 R HN 0.090 nan 8.270 nan 0.000 0.440 23 M N -0.790 118.782 119.600 -0.048 0.000 7.319 23 M HA -0.347 4.132 4.480 -0.002 0.000 0.337 23 M C 1.524 177.822 176.300 -0.003 0.000 0.480 23 M CA 2.345 57.632 55.300 -0.022 0.000 1.311 23 M CB -2.292 30.297 32.600 -0.017 0.000 0.421 23 M HN 0.354 nan 8.290 nan 0.000 0.957 24 S N -0.051 115.653 115.700 0.007 0.000 2.558 24 S HA 0.074 4.543 4.470 -0.002 0.000 0.217 24 S C 0.401 175.009 174.600 0.012 0.000 0.975 24 S CA 0.700 58.901 58.200 0.003 0.000 0.912 24 S CB -0.659 62.535 63.200 -0.009 0.000 0.776 24 S HN 0.640 nan 8.310 nan 0.000 0.526 25 T N 5.313 119.897 114.554 0.049 0.000 2.750 25 T HA 0.175 4.524 4.350 -0.002 0.000 0.277 25 T C -2.609 172.125 174.700 0.057 0.000 0.996 25 T CA -0.561 61.596 62.100 0.096 0.000 1.195 25 T CB 0.119 69.082 68.868 0.158 0.000 0.963 25 T HN 0.359 nan 8.240 nan 0.000 0.516 26 P HA 0.235 nan 4.420 nan 0.000 0.276 26 P C -0.368 176.956 177.300 0.041 0.000 1.230 26 P CA -0.850 62.252 63.100 0.003 0.000 0.776 26 P CB 0.461 32.129 31.700 -0.052 0.000 0.888 27 L N 2.911 124.153 121.223 0.033 0.000 2.325 27 L HA 0.472 4.811 4.340 -0.002 0.000 0.284 27 L C 0.389 177.276 176.870 0.028 0.000 1.089 27 L CA 0.062 54.926 54.840 0.041 0.000 0.836 27 L CB -0.206 41.872 42.059 0.033 0.000 1.184 27 L HN 0.464 nan 8.230 nan 0.000 0.444 28 A N 6.156 129.001 122.820 0.040 0.000 2.911 28 A HA 0.579 4.898 4.320 -0.002 0.000 0.304 28 A C -0.643 176.956 177.584 0.024 0.000 1.144 28 A CA -0.289 51.766 52.037 0.030 0.000 0.988 28 A CB -0.356 18.672 19.000 0.046 0.000 1.141 28 A HN 0.610 nan 8.150 nan 0.000 0.552 29 L N 0.337 121.568 121.223 0.013 0.000 2.543 29 L HA 0.495 4.834 4.340 -0.002 0.000 0.265 29 L C 0.156 177.020 176.870 -0.010 0.000 0.945 29 L CA 0.034 54.874 54.840 0.000 0.000 0.869 29 L CB 2.092 44.149 42.059 -0.004 0.000 1.294 29 L HN 0.322 nan 8.230 nan 0.000 0.405 30 T N -0.426 114.120 114.554 -0.015 0.000 2.816 30 T HA 0.286 4.635 4.350 -0.002 0.000 0.282 30 T C 0.813 175.498 174.700 -0.025 0.000 0.993 30 T CA 0.056 62.146 62.100 -0.018 0.000 0.994 30 T CB 1.293 70.150 68.868 -0.018 0.000 1.025 30 T HN 0.672 nan 8.240 nan 0.000 0.529 31 E N 0.095 120.280 120.200 -0.025 0.000 2.204 31 E HA -0.153 4.195 4.350 -0.002 0.000 0.194 31 E C 1.933 178.512 176.600 -0.036 0.000 0.989 31 E CA 1.559 57.940 56.400 -0.031 0.000 0.824 31 E CB -0.220 29.463 29.700 -0.027 0.000 0.756 31 E HN 0.876 nan 8.360 nan 0.000 0.477 32 E N 0.316 120.497 120.200 -0.031 0.000 2.072 32 E HA -0.186 4.163 4.350 -0.002 0.000 0.190 32 E C 1.874 178.454 176.600 -0.034 0.000 0.982 32 E CA 1.126 57.507 56.400 -0.032 0.000 0.803 32 E CB -0.116 29.569 29.700 -0.026 0.000 0.755 32 E HN 0.371 nan 8.360 nan 0.000 0.453 33 E N 0.290 120.472 120.200 -0.031 0.000 2.058 33 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 33 E C 2.097 178.672 176.600 -0.043 0.000 0.997 33 E CA 1.175 57.556 56.400 -0.032 0.000 0.801 33 E CB -0.175 29.510 29.700 -0.025 0.000 0.746 33 E HN 0.230 nan 8.360 nan 0.000 0.450 34 L N 0.643 121.835 121.223 -0.051 0.000 2.043 34 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 34 L C 2.222 179.049 176.870 -0.072 0.000 1.075 34 L CA 1.455 56.253 54.840 -0.071 0.000 0.752 34 L CB -0.546 41.467 42.059 -0.077 0.000 0.891 34 L HN -0.006 nan 8.230 nan 0.000 0.432 35 V N -0.043 119.834 119.914 -0.061 0.000 2.295 35 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 35 V C 2.451 178.510 176.094 -0.059 0.000 1.049 35 V CA 1.911 64.174 62.300 -0.062 0.000 1.024 35 V CB -1.232 30.560 31.823 -0.053 0.000 0.648 35 V HN 0.652 nan 8.190 nan 0.000 0.447 36 G N -1.194 107.576 108.800 -0.049 0.000 2.679 36 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.212 36 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.212 36 G C 1.344 176.219 174.900 -0.043 0.000 1.137 36 G CA 0.443 45.518 45.100 -0.043 0.000 0.787 36 G HN 0.518 nan 8.290 nan 0.000 0.534 37 L N -1.066 120.126 121.223 -0.052 0.000 2.470 37 L HA 0.301 4.640 4.340 -0.002 0.000 0.219 37 L C 1.529 178.362 176.870 -0.063 0.000 1.071 37 L CA -0.423 54.385 54.840 -0.052 0.000 0.850 37 L CB 0.045 42.068 42.059 -0.060 0.000 1.040 37 L HN 0.001 nan 8.230 nan 0.000 0.475 38 R N 1.550 122.004 120.500 -0.078 0.000 2.522 38 R HA 0.208 4.547 4.340 -0.002 0.000 0.284 38 R C 0.271 176.519 176.300 -0.087 0.000 1.032 38 R CA 0.191 56.236 56.100 -0.091 0.000 1.049 38 R CB 0.574 30.814 30.300 -0.101 0.000 0.956 38 R HN 0.108 nan 8.270 nan 0.000 0.422 39 G N 3.425 112.171 108.800 -0.090 0.000 2.476 39 G HA2 0.257 4.216 3.960 -0.002 0.000 0.286 39 G HA3 0.257 4.216 3.960 -0.002 0.000 0.286 39 G C -0.861 173.966 174.900 -0.122 0.000 1.177 39 G CA -0.867 44.178 45.100 -0.092 0.000 0.870 39 G HN 0.589 nan 8.290 nan 0.000 0.528 40 L N 1.365 122.517 121.223 -0.119 0.000 2.628 40 L HA 0.340 4.678 4.340 -0.002 0.000 0.274 40 L C 1.575 178.345 176.870 -0.168 0.000 1.209 40 L CA 2.196 56.952 54.840 -0.139 0.000 0.930 40 L CB 0.263 42.239 42.059 -0.140 0.000 1.183 40 L HN 1.330 nan 8.230 nan 0.000 0.492 41 G N 2.317 110.989 108.800 -0.212 0.000 2.199 41 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.254 41 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.254 41 G C 0.354 174.918 174.900 -0.561 0.000 0.982 41 G CA 0.168 45.079 45.100 -0.314 0.000 0.632 41 G HN 0.599 nan 8.290 nan 0.000 0.529 42 E N 0.174 120.121 120.200 -0.421 0.000 2.383 42 E HA 0.334 4.683 4.350 -0.002 0.000 0.264 42 E C 0.803 177.170 176.600 -0.389 0.000 1.050 42 E CA 0.020 56.151 56.400 -0.449 0.000 0.896 42 E CB 0.697 30.260 29.700 -0.228 0.000 0.982 42 E HN 0.345 nan 8.360 nan 0.000 0.424 43 Q N 0.874 120.464 119.800 -0.351 0.000 2.189 43 Q HA 0.250 4.589 4.340 -0.002 0.000 0.223 43 Q C 0.660 176.587 176.000 -0.121 0.000 0.828 43 Q CA -0.401 55.267 55.803 -0.226 0.000 0.967 43 Q CB 0.469 29.088 28.738 -0.198 0.000 1.139 43 Q HN 0.579 nan 8.270 nan 0.000 0.497 44 I N 3.441 123.946 120.570 -0.109 0.000 2.826 44 I HA -0.142 4.027 4.170 -0.002 0.000 0.295 44 I C -0.406 175.664 176.117 -0.078 0.000 1.213 44 I CA 0.447 61.704 61.300 -0.071 0.000 1.436 44 I CB 0.387 38.330 38.000 -0.095 0.000 1.348 44 I HN 0.099 nan 8.210 nan 0.000 0.570 45 D N 5.475 125.845 120.400 -0.050 0.000 2.687 45 D HA 0.213 4.852 4.640 -0.002 0.000 0.264 45 D C 0.576 176.856 176.300 -0.034 0.000 1.091 45 D CA -0.661 53.312 54.000 -0.046 0.000 1.123 45 D CB 0.689 41.471 40.800 -0.029 0.000 1.407 45 D HN 0.421 nan 8.370 nan 0.000 0.591 46 L N -0.559 120.649 121.223 -0.025 0.000 2.201 46 L HA -0.052 4.287 4.340 -0.002 0.000 0.212 46 L C 2.165 179.045 176.870 0.016 0.000 1.105 46 L CA 0.469 55.301 54.840 -0.013 0.000 0.775 46 L CB -0.377 41.676 42.059 -0.011 0.000 0.913 46 L HN 0.330 nan 8.230 nan 0.000 0.440 47 L N 0.225 121.462 121.223 0.022 0.000 1.994 47 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 47 L C 2.496 179.411 176.870 0.075 0.000 1.071 47 L CA 1.892 56.758 54.840 0.044 0.000 0.745 47 L CB -0.481 41.602 42.059 0.039 0.000 0.892 47 L HN 0.243 nan 8.230 nan 0.000 0.431 48 E N -1.105 119.140 120.200 0.075 0.000 2.097 48 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 48 E C 2.109 178.832 176.600 0.204 0.000 1.000 48 E CA 1.822 58.301 56.400 0.132 0.000 0.804 48 E CB -0.070 29.703 29.700 0.121 0.000 0.740 48 E HN 0.385 nan 8.360 nan 0.000 0.454 49 V N 0.881 120.858 119.914 0.104 0.000 2.392 49 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 49 V C 2.028 178.230 176.094 0.181 0.000 1.059 49 V CA 2.172 64.535 62.300 0.105 0.000 1.051 49 V CB -0.435 31.364 31.823 -0.040 0.000 0.658 49 V HN 0.296 nan 8.190 nan 0.000 0.455 50 E N -0.358 119.919 120.200 0.128 0.000 2.046 50 E HA -0.160 4.188 4.350 -0.002 0.000 0.190 50 E C 2.203 178.890 176.600 0.145 0.000 0.982 50 E CA 1.202 57.671 56.400 0.116 0.000 0.800 50 E CB -0.039 29.707 29.700 0.077 0.000 0.756 50 E HN 0.669 nan 8.360 nan 0.000 0.449 51 E N -0.237 120.062 120.200 0.164 0.000 2.385 51 E HA -0.028 4.321 4.350 -0.002 0.000 0.194 51 E C 1.563 178.347 176.600 0.307 0.000 1.013 51 E CA 0.407 56.917 56.400 0.183 0.000 0.866 51 E CB 0.782 30.573 29.700 0.152 0.000 0.832 51 E HN 0.071 nan 8.360 nan 0.000 0.500 52 V N -0.745 119.356 119.914 0.312 0.000 2.948 52 V HA -0.038 4.081 4.120 -0.002 0.000 0.234 52 V C 1.253 177.507 176.094 0.267 0.000 1.205 52 V CA 0.495 62.965 62.300 0.282 0.000 1.234 52 V CB -0.158 31.718 31.823 0.088 0.000 1.020 52 V HN 0.165 nan 8.190 nan 0.000 0.491 53 Y N -0.116 120.286 120.300 0.169 0.000 2.519 53 Y HA 0.157 4.705 4.550 -0.003 0.000 0.287 53 Y C 2.151 178.132 175.900 0.135 0.000 1.128 53 Y CA 0.758 58.940 58.100 0.136 0.000 1.282 53 Y CB 0.160 38.666 38.460 0.077 0.000 1.027 53 Y HN 0.139 nan 8.280 nan 0.000 0.551 54 L N -0.165 121.217 121.223 0.265 0.000 2.131 54 L HA -0.038 4.300 4.340 -0.002 0.000 0.206 54 L C -0.674 176.254 176.870 0.096 0.000 1.087 54 L CA 0.591 55.535 54.840 0.173 0.000 0.767 54 L CB -1.381 40.763 42.059 0.141 0.000 0.917 54 L HN 0.140 nan 8.230 nan 0.000 0.441 55 P HA -0.195 nan 4.420 nan 0.000 0.215 55 P C 1.764 179.038 177.300 -0.044 0.000 1.157 55 P CA 1.083 64.075 63.100 -0.179 0.000 0.863 55 P CB 0.013 31.332 31.700 -0.635 0.000 0.787 56 L N 0.066 121.436 121.223 0.244 0.000 2.013 56 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 56 L C 2.182 179.018 176.870 -0.057 0.000 1.073 56 L CA 2.411 57.368 54.840 0.195 0.000 0.753 56 L CB -1.622 40.519 42.059 0.135 0.000 0.890 56 L HN -0.094 nan 8.230 nan 0.000 0.432 57 A N -0.583 122.217 122.820 -0.034 0.000 1.969 57 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 57 A C 2.534 179.976 177.584 -0.236 0.000 1.169 57 A CA 1.600 53.543 52.037 -0.156 0.000 0.635 57 A CB -0.634 18.379 19.000 0.021 0.000 0.810 57 A HN 0.566 nan 8.150 nan 0.000 0.445 58 R N -0.775 119.665 120.500 -0.100 0.000 2.062 58 R HA -0.105 4.234 4.340 -0.002 0.000 0.231 58 R C 2.084 178.288 176.300 -0.161 0.000 1.136 58 R CA 1.585 57.631 56.100 -0.090 0.000 0.948 58 R CB -0.493 29.788 30.300 -0.031 0.000 0.845 58 R HN 0.408 nan 8.270 nan 0.000 0.430 59 L N 1.464 122.597 121.223 -0.150 0.000 2.064 59 L HA -0.215 4.124 4.340 -0.002 0.000 0.216 59 L C 1.989 178.721 176.870 -0.230 0.000 1.077 59 L CA 1.823 56.594 54.840 -0.114 0.000 0.766 59 L CB -0.371 41.692 42.059 0.007 0.000 0.890 59 L HN 0.308 nan 8.230 nan 0.000 0.435 60 I N -1.702 118.598 120.570 -0.450 0.000 2.439 60 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 60 I C 2.191 177.896 176.117 -0.687 0.000 1.139 60 I CA 0.703 61.601 61.300 -0.670 0.000 1.438 60 I CB -0.483 37.009 38.000 -0.846 0.000 1.085 60 I HN 0.366 nan 8.210 nan 0.000 0.427 61 H N 0.376 119.106 119.070 -0.567 0.000 2.470 61 H HA 0.059 4.614 4.556 -0.001 0.000 0.289 61 H C 2.348 177.463 175.328 -0.355 0.000 1.033 61 H CA 0.966 56.625 56.048 -0.649 0.000 1.331 61 H CB 0.108 29.200 29.762 -1.117 0.000 1.414 61 H HN 0.304 nan 8.280 nan 0.000 0.545 62 L N 0.327 121.469 121.223 -0.134 0.000 2.027 62 L HA -0.190 4.149 4.340 -0.002 0.000 0.206 62 L C 2.446 179.289 176.870 -0.046 0.000 1.074 62 L CA 1.260 56.070 54.840 -0.051 0.000 0.745 62 L CB -0.321 41.726 42.059 -0.021 0.000 0.898 62 L HN 0.235 nan 8.230 nan 0.000 0.433 63 Q N -0.843 118.914 119.800 -0.072 0.000 2.230 63 Q HA -0.124 4.214 4.340 -0.002 0.000 0.202 63 Q C 2.335 178.326 176.000 -0.014 0.000 0.963 63 Q CA 0.837 56.664 55.803 0.040 0.000 0.866 63 Q CB 0.078 28.940 28.738 0.206 0.000 0.931 63 Q HN 0.343 nan 8.270 nan 0.000 0.452 64 V N 0.900 120.590 119.914 -0.373 0.000 2.287 64 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 64 V C 2.226 178.286 176.094 -0.057 0.000 1.053 64 V CA 2.099 64.110 62.300 -0.480 0.000 1.027 64 V CB -0.799 30.642 31.823 -0.637 0.000 0.646 64 V HN 0.408 nan 8.190 nan 0.000 0.447 65 A N -0.407 122.391 122.820 -0.036 0.000 1.897 65 A HA -0.022 4.297 4.320 -0.002 0.000 0.215 65 A C 2.406 180.035 177.584 0.075 0.000 1.181 65 A CA 1.831 53.886 52.037 0.031 0.000 0.620 65 A CB -0.796 18.222 19.000 0.030 0.000 0.821 65 A HN 0.564 nan 8.150 nan 0.000 0.443 66 A N 0.006 122.872 122.820 0.076 0.000 1.902 66 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 66 A C 2.177 179.845 177.584 0.141 0.000 1.181 66 A CA 2.153 54.248 52.037 0.095 0.000 0.623 66 A CB -0.437 18.614 19.000 0.085 0.000 0.818 66 A HN 0.490 nan 8.150 nan 0.000 0.443 67 R N -0.391 120.238 120.500 0.216 0.000 2.115 67 R HA -0.143 4.196 4.340 -0.002 0.000 0.230 67 R C 2.140 178.651 176.300 0.352 0.000 1.111 67 R CA 1.916 58.199 56.100 0.305 0.000 0.976 67 R CB -0.474 30.132 30.300 0.510 0.000 0.870 67 R HN 0.495 nan 8.270 nan 0.000 0.445 68 Q N 0.062 120.041 119.800 0.297 0.000 2.230 68 Q HA -0.062 4.276 4.340 -0.002 0.000 0.202 68 Q C 2.187 178.319 176.000 0.220 0.000 0.963 68 Q CA 2.324 58.302 55.803 0.291 0.000 0.866 68 Q CB -0.220 28.628 28.738 0.183 0.000 0.931 68 Q HN 0.404 nan 8.270 nan 0.000 0.452 69 R N 0.740 121.328 120.500 0.146 0.000 2.091 69 R HA -0.098 4.241 4.340 -0.002 0.000 0.238 69 R C 2.267 178.611 176.300 0.073 0.000 1.136 69 R CA 1.621 57.779 56.100 0.097 0.000 0.959 69 R CB -1.660 28.681 30.300 0.068 0.000 0.856 69 R HN 0.485 nan 8.270 nan 0.000 0.437 70 L N -0.985 120.264 121.223 0.043 0.000 1.971 70 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 70 L C 2.622 179.405 176.870 -0.145 0.000 1.072 70 L CA 2.017 56.798 54.840 -0.098 0.000 0.758 70 L CB -0.399 41.521 42.059 -0.233 0.000 0.889 70 L HN 0.432 nan 8.230 nan 0.000 0.433 71 F N -0.739 119.240 119.950 0.048 0.000 2.365 71 F HA -0.149 4.377 4.527 -0.003 0.000 0.300 71 F C 2.378 178.207 175.800 0.048 0.000 1.090 71 F CA 0.892 58.919 58.000 0.045 0.000 1.408 71 F CB -0.588 38.441 39.000 0.049 0.000 1.060 71 F HN 0.075 nan 8.300 nan 0.000 0.534 72 A N -0.187 122.748 122.820 0.192 0.000 1.975 72 A HA 0.150 4.468 4.320 -0.002 0.000 0.215 72 A C 2.384 180.027 177.584 0.098 0.000 1.170 72 A CA 1.061 53.178 52.037 0.134 0.000 0.656 72 A CB -1.005 18.061 19.000 0.110 0.000 0.821 72 A HN 0.250 nan 8.150 nan 0.000 0.449 73 A N -0.662 122.200 122.820 0.070 0.000 1.908 73 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 73 A C 2.262 179.903 177.584 0.096 0.000 1.181 73 A CA 2.333 54.406 52.037 0.059 0.000 0.627 73 A CB -1.239 17.769 19.000 0.013 0.000 0.818 73 A HN 0.384 nan 8.150 nan 0.000 0.445 74 T N -0.153 114.449 114.554 0.079 0.000 2.915 74 T HA 0.096 4.445 4.350 -0.002 0.000 0.269 74 T C 2.059 176.878 174.700 0.198 0.000 1.071 74 T CA 1.281 63.456 62.100 0.124 0.000 1.132 74 T CB -0.241 68.661 68.868 0.057 0.000 0.878 74 T HN 0.576 nan 8.240 nan 0.000 0.479 75 A N 0.986 123.896 122.820 0.151 0.000 1.975 75 A HA 0.047 4.366 4.320 -0.002 0.000 0.215 75 A C 2.153 179.794 177.584 0.094 0.000 1.170 75 A CA 1.205 53.314 52.037 0.120 0.000 0.656 75 A CB -0.362 18.699 19.000 0.102 0.000 0.821 75 A HN 0.542 nan 8.150 nan 0.000 0.449 76 E N -0.708 119.554 120.200 0.102 0.000 2.017 76 E HA -0.232 4.116 4.350 -0.002 0.000 0.193 76 E C 1.769 178.416 176.600 0.079 0.000 0.997 76 E CA 1.529 57.975 56.400 0.077 0.000 0.804 76 E CB -0.341 29.408 29.700 0.081 0.000 0.757 76 E HN 0.533 nan 8.360 nan 0.000 0.448 77 F N 1.408 121.364 119.950 0.010 0.000 2.085 77 F HA -0.238 4.287 4.527 -0.002 0.000 0.299 77 F C 1.818 177.623 175.800 0.007 0.000 1.096 77 F CA 1.615 59.618 58.000 0.005 0.000 1.227 77 F CB -0.207 38.793 39.000 0.001 0.000 0.983 77 F HN 0.043 nan 8.300 nan 0.000 0.482 78 L N 0.171 121.331 121.223 -0.106 0.000 2.599 78 L HA 0.169 4.508 4.340 -0.002 0.000 0.230 78 L C 1.325 178.089 176.870 -0.176 0.000 1.141 78 L CA 0.487 55.207 54.840 -0.200 0.000 0.877 78 L CB -1.153 40.930 42.059 0.040 0.000 1.009 78 L HN 0.439 nan 8.230 nan 0.000 0.447 79 G N 1.378 110.094 108.800 -0.140 0.000 2.351 79 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.297 79 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.297 79 G C -0.119 174.756 174.900 -0.042 0.000 1.054 79 G CA 0.068 45.117 45.100 -0.086 0.000 1.123 79 G HN 0.460 nan 8.290 nan 0.000 0.512 80 E N -0.324 119.868 120.200 -0.013 0.000 2.207 80 E HA 0.432 4.781 4.350 -0.002 0.000 0.270 80 E C -0.752 175.853 176.600 0.008 0.000 0.927 80 E CA -2.028 54.373 56.400 0.003 0.000 0.799 80 E CB 1.506 31.220 29.700 0.023 0.000 1.172 80 E HN 0.064 nan 8.360 nan 0.000 0.404 81 P HA -0.295 nan 4.420 nan 0.000 0.216 81 P C 0.343 177.649 177.300 0.010 0.000 1.062 81 P CA 1.648 64.751 63.100 0.005 0.000 0.995 81 P CB 0.194 31.896 31.700 0.004 0.000 0.762 82 Q N -4.861 114.950 119.800 0.017 0.000 3.995 82 Q HA 0.027 4.366 4.340 -0.002 0.000 0.221 82 Q C -0.630 175.385 176.000 0.025 0.000 0.699 82 Q CA 0.753 56.570 55.803 0.024 0.000 1.330 82 Q CB -1.251 27.499 28.738 0.019 0.000 0.609 82 Q HN 0.395 nan 8.270 nan 0.000 1.164 83 Q N -2.827 116.984 119.800 0.018 0.000 2.418 83 Q HA -0.097 4.242 4.340 -0.002 0.000 0.290 83 Q C -0.421 175.583 176.000 0.006 0.000 1.266 83 Q CA 1.531 57.343 55.803 0.014 0.000 0.732 83 Q CB -3.177 25.577 28.738 0.027 0.000 0.850 83 Q HN 1.289 nan 8.270 nan 0.000 0.314 84 N N 3.155 121.853 118.700 -0.004 0.000 2.034 84 N HA 0.264 5.003 4.740 -0.002 0.000 0.293 84 N C -0.461 175.045 175.510 -0.006 0.000 1.336 84 N CA 0.164 53.208 53.050 -0.010 0.000 0.819 84 N CB -0.026 38.448 38.487 -0.023 0.000 1.071 84 N HN 0.686 nan 8.380 nan 0.000 0.495 85 P HA 0.008 nan 4.420 nan 0.000 0.234 85 P C -0.184 177.114 177.300 -0.003 0.000 1.167 85 P CA 0.794 63.893 63.100 -0.002 0.000 0.763 85 P CB 0.464 32.159 31.700 -0.007 0.000 0.835 86 D N -1.166 119.230 120.400 -0.006 0.000 2.398 86 D HA 0.097 4.736 4.640 -0.002 0.000 0.210 86 D C 0.483 176.780 176.300 -0.005 0.000 1.094 86 D CA 0.252 54.252 54.000 0.000 0.000 0.839 86 D CB 0.476 41.275 40.800 -0.002 0.000 0.963 86 D HN 0.126 nan 8.370 nan 0.000 0.506 87 R N 1.913 122.402 120.500 -0.017 0.000 2.585 87 R HA 0.276 4.615 4.340 -0.002 0.000 0.278 87 R C -2.592 173.703 176.300 -0.008 0.000 1.663 87 R CA -1.256 54.831 56.100 -0.022 0.000 1.592 87 R CB 1.570 31.829 30.300 -0.069 0.000 1.200 87 R HN 0.061 nan 8.270 nan 0.000 0.611 88 P HA 0.109 nan 4.420 nan 0.000 0.274 88 P C 0.237 177.520 177.300 -0.028 0.000 1.256 88 P CA -0.444 62.659 63.100 0.004 0.000 0.795 88 P CB 0.893 32.609 31.700 0.027 0.000 1.038 89 V N 2.697 122.563 119.914 -0.080 0.000 2.450 89 V HA 0.041 4.160 4.120 -0.002 0.000 0.281 89 V C -1.846 174.165 176.094 -0.138 0.000 1.019 89 V CA -0.827 61.349 62.300 -0.207 0.000 1.062 89 V CB -0.590 30.920 31.823 -0.522 0.000 0.979 89 V HN 0.567 nan 8.190 nan 0.000 0.477 90 P HA -0.017 nan 4.420 nan 0.000 0.261 90 P C -0.508 176.814 177.300 0.037 0.000 1.183 90 P CA 0.081 63.182 63.100 0.002 0.000 0.761 90 P CB 0.130 31.823 31.700 -0.013 0.000 0.785 91 F N 5.238 125.168 119.950 -0.033 0.000 2.467 91 F HA 0.252 4.779 4.527 -0.000 0.000 0.362 91 F C 0.010 175.827 175.800 0.029 0.000 1.090 91 F CA -0.086 57.917 58.000 0.006 0.000 1.202 91 F CB 0.277 39.277 39.000 0.000 0.000 1.113 91 F HN 0.137 nan 8.300 nan 0.000 0.541 92 I N 8.146 128.583 120.570 -0.222 0.000 2.378 92 I HA 0.362 4.531 4.170 -0.002 0.000 0.291 92 I C -0.331 175.701 176.117 -0.142 0.000 0.992 92 I CA -0.691 60.573 61.300 -0.060 0.000 1.154 92 I CB 1.346 39.392 38.000 0.077 0.000 1.315 92 I HN 0.482 nan 8.210 nan 0.000 0.448 93 I N 4.693 125.195 120.570 -0.113 0.000 2.436 93 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 93 I C 0.534 176.356 176.117 -0.491 0.000 1.010 93 I CA -0.507 60.695 61.300 -0.164 0.000 1.098 93 I CB 2.274 40.296 38.000 0.037 0.000 1.266 93 I HN 0.642 nan 8.210 nan 0.000 0.434 94 G N 5.167 113.401 108.800 -0.944 0.000 2.389 94 G HA2 0.618 4.576 3.960 -0.002 0.000 0.317 94 G HA3 0.618 4.576 3.960 -0.002 0.000 0.317 94 G C -0.932 173.725 174.900 -0.404 0.000 1.137 94 G CA -0.333 44.062 45.100 -1.176 0.000 0.870 94 G HN 0.340 nan 8.290 nan 0.000 0.496 95 V N 0.915 120.685 119.914 -0.241 0.000 2.525 95 V HA 0.761 4.880 4.120 -0.002 0.000 0.299 95 V C 0.173 176.214 176.094 -0.089 0.000 1.034 95 V CA -0.527 61.712 62.300 -0.101 0.000 0.863 95 V CB 1.034 32.828 31.823 -0.048 0.000 0.999 95 V HN 1.200 nan 8.190 nan 0.000 0.423 96 A N 3.250 126.006 122.820 -0.106 0.000 2.479 96 A HA 1.103 5.422 4.320 -0.002 0.000 0.296 96 A C 0.001 177.349 177.584 -0.393 0.000 1.121 96 A CA -0.202 51.735 52.037 -0.168 0.000 0.743 96 A CB 2.210 21.165 19.000 -0.074 0.000 1.323 96 A HN 1.910 nan 8.150 nan 0.000 0.415 97 G N -1.016 107.527 108.800 -0.429 0.000 2.352 97 G HA2 0.522 4.481 3.960 -0.002 0.000 0.302 97 G HA3 0.522 4.481 3.960 -0.002 0.000 0.302 97 G C -0.227 174.538 174.900 -0.224 0.000 1.370 97 G CA 0.107 44.859 45.100 -0.580 0.000 0.918 97 G HN 1.647 nan 8.290 nan 0.000 0.610 98 S N -1.279 114.346 115.700 -0.125 0.000 2.550 98 S HA 0.265 4.734 4.470 -0.002 0.000 0.285 98 S C 1.243 175.886 174.600 0.071 0.000 1.326 98 S CA 0.048 58.252 58.200 0.006 0.000 1.037 98 S CB 0.344 63.613 63.200 0.116 0.000 0.838 98 S HN 1.479 nan 8.310 nan 0.000 0.519 99 V N 4.472 124.446 119.914 0.100 0.000 2.832 99 V HA 0.137 4.256 4.120 -0.002 0.000 0.299 99 V C 1.406 177.680 176.094 0.301 0.000 1.201 99 V CA 1.458 63.877 62.300 0.197 0.000 1.325 99 V CB -0.561 31.378 31.823 0.194 0.000 0.871 99 V HN 1.709 nan 8.190 nan 0.000 0.509 100 A N 3.241 126.243 122.820 0.303 0.000 3.383 100 A HA -0.161 4.158 4.320 -0.002 0.000 0.264 100 A C 1.203 179.017 177.584 0.382 0.000 1.154 100 A CA 1.019 53.270 52.037 0.356 0.000 1.179 100 A CB -1.875 17.412 19.000 0.478 0.000 1.133 100 A HN 1.415 nan 8.150 nan 0.000 0.933 101 V N -0.833 119.265 119.914 0.306 0.000 3.608 101 V HA 0.445 4.564 4.120 -0.002 0.000 0.269 101 V C 1.830 178.077 176.094 0.255 0.000 1.245 101 V CA 2.359 64.880 62.300 0.368 0.000 1.138 101 V CB 0.050 32.002 31.823 0.215 0.000 0.841 101 V HN 2.418 nan 8.190 nan 0.000 0.451 102 G N 0.913 109.811 108.800 0.163 0.000 2.176 102 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.232 102 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.232 102 G C 1.017 175.960 174.900 0.072 0.000 0.986 102 G CA 0.499 45.654 45.100 0.092 0.000 0.643 102 G HN 0.594 nan 8.290 nan 0.000 0.522 103 K N 0.467 120.903 120.400 0.060 0.000 2.280 103 K HA 0.081 4.400 4.320 -0.002 0.000 0.202 103 K C 2.025 178.648 176.600 0.039 0.000 1.047 103 K CA 1.781 58.087 56.287 0.032 0.000 0.942 103 K CB -0.255 32.232 32.500 -0.022 0.000 0.739 103 K HN 0.254 nan 8.250 nan 0.000 0.457 104 S N 0.836 116.560 115.700 0.040 0.000 2.414 104 S HA -0.048 4.421 4.470 -0.002 0.000 0.227 104 S C 1.783 176.400 174.600 0.028 0.000 1.022 104 S CA 1.362 59.582 58.200 0.034 0.000 0.958 104 S CB -0.144 63.073 63.200 0.028 0.000 0.797 104 S HN 0.455 nan 8.310 nan 0.000 0.493 105 T N 1.862 116.429 114.554 0.022 0.000 2.701 105 T HA -0.089 4.259 4.350 -0.002 0.000 0.263 105 T C 2.056 176.778 174.700 0.037 0.000 1.040 105 T CA 1.704 63.806 62.100 0.004 0.000 1.147 105 T CB -0.755 68.101 68.868 -0.021 0.000 0.865 105 T HN 0.380 nan 8.240 nan 0.000 0.426 106 T N 1.975 116.596 114.554 0.112 0.000 2.721 106 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 106 T C 2.237 177.056 174.700 0.198 0.000 1.038 106 T CA 1.403 63.656 62.100 0.255 0.000 1.145 106 T CB -0.481 68.517 68.868 0.217 0.000 0.858 106 T HN 0.449 nan 8.240 nan 0.000 0.459 107 A N 1.255 124.135 122.820 0.101 0.000 1.898 107 A HA 0.020 4.339 4.320 -0.002 0.000 0.214 107 A C 2.364 179.985 177.584 0.061 0.000 1.183 107 A CA 0.903 52.986 52.037 0.076 0.000 0.622 107 A CB -0.353 18.674 19.000 0.046 0.000 0.824 107 A HN 0.392 nan 8.150 nan 0.000 0.444 108 R N -0.472 120.051 120.500 0.038 0.000 2.096 108 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 108 R C 1.978 178.281 176.300 0.005 0.000 1.127 108 R CA 1.433 57.544 56.100 0.019 0.000 0.968 108 R CB -0.531 29.769 30.300 0.000 0.000 0.861 108 R HN 0.390 nan 8.270 nan 0.000 0.440 109 V N 1.346 121.249 119.914 -0.019 0.000 2.307 109 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 109 V C 2.202 178.306 176.094 0.017 0.000 1.045 109 V CA 1.420 63.667 62.300 -0.087 0.000 1.024 109 V CB -0.449 31.165 31.823 -0.348 0.000 0.651 109 V HN 0.216 nan 8.190 nan 0.000 0.449 110 L N 0.258 121.554 121.223 0.122 0.000 2.012 110 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 110 L C 2.543 179.458 176.870 0.074 0.000 1.073 110 L CA 2.375 57.300 54.840 0.141 0.000 0.748 110 L CB -0.889 41.251 42.059 0.134 0.000 0.891 110 L HN 0.455 nan 8.230 nan 0.000 0.431 111 Q N -0.938 118.898 119.800 0.060 0.000 2.135 111 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 111 Q C 1.999 178.037 176.000 0.063 0.000 0.981 111 Q CA 1.858 57.694 55.803 0.056 0.000 0.856 111 Q CB -0.151 28.618 28.738 0.052 0.000 0.902 111 Q HN 0.645 nan 8.270 nan 0.000 0.425 112 A N 0.565 123.416 122.820 0.052 0.000 1.930 112 A HA -0.041 4.278 4.320 -0.002 0.000 0.215 112 A C 2.031 179.664 177.584 0.082 0.000 1.176 112 A CA 0.683 52.750 52.037 0.051 0.000 0.632 112 A CB -0.436 18.575 19.000 0.018 0.000 0.819 112 A HN 0.422 nan 8.150 nan 0.000 0.445 113 L N -0.484 120.793 121.223 0.091 0.000 2.056 113 L HA -0.148 4.190 4.340 -0.002 0.000 0.207 113 L C 2.502 179.494 176.870 0.202 0.000 1.078 113 L CA 1.031 55.954 54.840 0.140 0.000 0.749 113 L CB -0.567 41.579 42.059 0.144 0.000 0.901 113 L HN 0.369 nan 8.230 nan 0.000 0.433 114 L N -0.367 120.945 121.223 0.149 0.000 2.093 114 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 114 L C 2.801 179.819 176.870 0.246 0.000 1.085 114 L CA 0.979 55.925 54.840 0.177 0.000 0.755 114 L CB -0.729 41.341 42.059 0.018 0.000 0.904 114 L HN 0.218 nan 8.230 nan 0.000 0.435 115 A N -0.062 122.866 122.820 0.179 0.000 2.067 115 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 115 A C 2.182 179.905 177.584 0.231 0.000 1.158 115 A CA 1.105 53.250 52.037 0.180 0.000 0.661 115 A CB -0.371 18.698 19.000 0.114 0.000 0.801 115 A HN 0.332 nan 8.150 nan 0.000 0.452 116 R N -1.670 118.971 120.500 0.234 0.000 2.388 116 R HA 0.075 4.414 4.340 -0.002 0.000 0.247 116 R C 0.204 176.652 176.300 0.246 0.000 0.931 116 R CA -0.567 55.668 56.100 0.224 0.000 1.082 116 R CB 0.102 30.487 30.300 0.143 0.000 1.135 116 R HN 0.738 nan 8.270 nan 0.000 0.525 117 W N 1.311 122.654 121.300 0.071 0.000 2.093 117 W HA -0.043 4.615 4.660 -0.002 0.000 0.352 117 W C 0.445 176.879 176.519 -0.141 0.000 1.294 117 W CA -0.140 57.168 57.345 -0.062 0.000 1.290 117 W CB 0.734 30.111 29.460 -0.138 0.000 1.149 117 W HN 0.104 nan 8.180 nan 0.000 0.606 118 D N 0.495 120.411 120.400 -0.808 0.000 2.126 118 D HA -0.252 4.387 4.640 -0.002 0.000 0.190 118 D C 1.503 177.352 176.300 -0.751 0.000 1.001 118 D CA 1.866 55.390 54.000 -0.793 0.000 0.841 118 D CB -0.228 40.014 40.800 -0.931 0.000 0.949 118 D HN 0.396 nan 8.370 nan 0.000 0.446 119 H N -0.847 118.038 119.070 -0.309 0.000 2.519 119 H HA 0.106 4.659 4.556 -0.004 0.000 0.289 119 H C -0.290 174.943 175.328 -0.158 0.000 1.040 119 H CA -0.004 55.880 56.048 -0.272 0.000 1.165 119 H CB -0.184 29.519 29.762 -0.098 0.000 1.462 119 H HN 0.428 nan 8.280 nan 0.000 0.555 120 H N -0.696 118.447 119.070 0.122 0.000 2.847 120 H HA -0.091 4.465 4.556 -0.000 0.000 0.336 120 H C -2.409 173.000 175.328 0.135 0.000 1.221 120 H CA -0.648 55.467 56.048 0.112 0.000 1.162 120 H CB -1.448 28.355 29.762 0.068 0.000 1.566 120 H HN 0.398 nan 8.280 nan 0.000 0.430 121 P HA 0.012 nan 4.420 nan 0.000 0.268 121 P C 0.164 177.562 177.300 0.162 0.000 1.204 121 P CA -0.150 63.069 63.100 0.198 0.000 0.768 121 P CB 0.667 32.487 31.700 0.201 0.000 0.842 122 R N 2.821 123.400 120.500 0.131 0.000 2.402 122 R HA 0.221 4.560 4.340 -0.002 0.000 0.331 122 R C -1.072 175.282 176.300 0.090 0.000 1.040 122 R CA -0.084 56.074 56.100 0.097 0.000 0.980 122 R CB -0.312 30.030 30.300 0.071 0.000 0.967 122 R HN 0.238 nan 8.270 nan 0.000 0.440 123 V N 5.599 125.565 119.914 0.088 0.000 2.304 123 V HA 0.180 4.299 4.120 -0.002 0.000 0.278 123 V C -0.338 175.801 176.094 0.076 0.000 1.018 123 V CA -0.778 61.572 62.300 0.084 0.000 0.814 123 V CB 1.169 33.044 31.823 0.087 0.000 1.021 123 V HN 0.763 nan 8.190 nan 0.000 0.440 124 D N 3.380 123.828 120.400 0.081 0.000 2.225 124 D HA 0.525 5.164 4.640 -0.002 0.000 0.249 124 D C -0.558 175.802 176.300 0.099 0.000 1.052 124 D CA -0.263 53.791 54.000 0.090 0.000 0.909 124 D CB 2.712 43.577 40.800 0.107 0.000 1.186 124 D HN 0.365 nan 8.370 nan 0.000 0.431 125 L N 2.132 123.414 121.223 0.098 0.000 2.349 125 L HA 0.436 4.775 4.340 -0.002 0.000 0.278 125 L C -1.485 175.449 176.870 0.107 0.000 0.996 125 L CA -0.607 54.288 54.840 0.092 0.000 0.825 125 L CB 1.761 43.861 42.059 0.069 0.000 1.243 125 L HN 0.075 nan 8.230 nan 0.000 0.412 126 V N 3.519 123.506 119.914 0.122 0.000 2.531 126 V HA 0.618 4.737 4.120 -0.002 0.000 0.301 126 V C 0.177 176.336 176.094 0.108 0.000 1.034 126 V CA -0.273 62.100 62.300 0.122 0.000 0.865 126 V CB 2.048 33.976 31.823 0.174 0.000 0.995 126 V HN 0.892 nan 8.190 nan 0.000 0.424 127 T N -0.245 114.369 114.554 0.100 0.000 2.934 127 T HA 0.281 4.630 4.350 -0.002 0.000 0.283 127 T C 1.164 175.955 174.700 0.151 0.000 1.005 127 T CA 0.226 62.390 62.100 0.107 0.000 1.041 127 T CB 1.497 70.435 68.868 0.117 0.000 1.042 127 T HN 0.829 nan 8.240 nan 0.000 0.505 128 T N -1.626 113.013 114.554 0.142 0.000 3.118 128 T HA -0.004 4.345 4.350 -0.002 0.000 0.260 128 T C 1.093 175.975 174.700 0.304 0.000 1.139 128 T CA 0.356 62.591 62.100 0.225 0.000 1.085 128 T CB -0.479 68.361 68.868 -0.048 0.000 0.934 128 T HN 0.579 nan 8.240 nan 0.000 0.518 129 D N 2.353 122.846 120.400 0.155 0.000 2.149 129 D HA -0.088 4.551 4.640 -0.002 0.000 0.194 129 D C 2.362 178.590 176.300 -0.120 0.000 1.001 129 D CA 1.637 55.603 54.000 -0.057 0.000 0.849 129 D CB -0.944 39.836 40.800 -0.033 0.000 0.939 129 D HN 0.592 nan 8.370 nan 0.000 0.449 130 G N -0.583 108.160 108.800 -0.096 0.000 2.462 130 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 130 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 130 G C 1.026 175.629 174.900 -0.495 0.000 1.121 130 G CA 0.272 45.177 45.100 -0.324 0.000 0.758 130 G HN 0.255 nan 8.290 nan 0.000 0.559 131 F N -0.151 119.771 119.950 -0.046 0.000 2.693 131 F HA 0.420 4.946 4.527 -0.002 0.000 0.303 131 F C 0.708 176.449 175.800 -0.099 0.000 1.097 131 F CA -0.933 57.036 58.000 -0.053 0.000 1.330 131 F CB 0.138 39.125 39.000 -0.022 0.000 1.067 131 F HN -0.114 nan 8.300 nan 0.000 0.565 132 L N 0.706 121.880 121.223 -0.083 0.000 2.485 132 L HA -0.018 4.321 4.340 -0.002 0.000 0.275 132 L C -0.035 176.686 176.870 -0.249 0.000 1.207 132 L CA -0.503 54.113 54.840 -0.373 0.000 0.855 132 L CB -0.405 41.346 42.059 -0.515 0.000 1.114 132 L HN 0.074 nan 8.230 nan 0.000 0.485 133 Y N 4.196 124.426 120.300 -0.117 0.000 2.578 133 Y HA 0.079 4.628 4.550 -0.002 0.000 0.339 133 Y C -1.507 174.346 175.900 -0.079 0.000 1.231 133 Y CA -1.527 56.534 58.100 -0.066 0.000 1.461 133 Y CB -0.620 37.806 38.460 -0.057 0.000 1.323 133 Y HN 0.539 nan 8.280 nan 0.000 0.590 134 P HA 0.006 nan 4.420 nan 0.000 0.270 134 P C 0.183 177.487 177.300 0.007 0.000 1.223 134 P CA 0.050 63.175 63.100 0.041 0.000 0.785 134 P CB 0.742 32.461 31.700 0.032 0.000 0.923 135 N N 1.262 119.935 118.700 -0.045 0.000 2.149 135 N HA -0.171 4.568 4.740 -0.002 0.000 0.188 135 N C 1.648 177.129 175.510 -0.049 0.000 1.019 135 N CA 1.801 54.809 53.050 -0.070 0.000 0.857 135 N CB -0.985 37.444 38.487 -0.097 0.000 0.997 135 N HN 0.428 nan 8.380 nan 0.000 0.426 136 A N 0.354 123.150 122.820 -0.039 0.000 2.015 136 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 136 A C 2.172 179.729 177.584 -0.045 0.000 1.163 136 A CA 1.408 53.422 52.037 -0.038 0.000 0.646 136 A CB -0.300 18.681 19.000 -0.032 0.000 0.806 136 A HN 0.242 nan 8.150 nan 0.000 0.448 137 E N 0.142 120.316 120.200 -0.043 0.000 2.112 137 E HA -0.001 4.348 4.350 -0.002 0.000 0.190 137 E C 1.780 178.313 176.600 -0.112 0.000 0.979 137 E CA 0.780 57.129 56.400 -0.086 0.000 0.814 137 E CB -0.363 29.291 29.700 -0.076 0.000 0.762 137 E HN 0.576 nan 8.360 nan 0.000 0.460 138 L N 0.137 121.326 121.223 -0.056 0.000 2.027 138 L HA -0.173 4.165 4.340 -0.002 0.000 0.206 138 L C 2.669 179.500 176.870 -0.065 0.000 1.074 138 L CA 1.416 56.224 54.840 -0.052 0.000 0.745 138 L CB -0.468 41.569 42.059 -0.035 0.000 0.898 138 L HN 0.178 nan 8.230 nan 0.000 0.433 139 Q N -0.253 119.511 119.800 -0.060 0.000 2.096 139 Q HA -0.295 4.043 4.340 -0.002 0.000 0.208 139 Q C 2.347 178.316 176.000 -0.051 0.000 0.993 139 Q CA 2.052 57.825 55.803 -0.051 0.000 0.862 139 Q CB -0.206 28.508 28.738 -0.040 0.000 0.915 139 Q HN 0.281 nan 8.270 nan 0.000 0.416 140 R N 0.396 120.859 120.500 -0.062 0.000 2.103 140 R HA -0.143 4.196 4.340 -0.002 0.000 0.242 140 R C 1.552 177.810 176.300 -0.071 0.000 1.142 140 R CA 1.571 57.632 56.100 -0.065 0.000 0.960 140 R CB 0.018 30.270 30.300 -0.079 0.000 0.858 140 R HN 0.110 nan 8.270 nan 0.000 0.439 141 R N 0.138 120.584 120.500 -0.091 0.000 2.319 141 R HA 0.031 4.370 4.340 -0.002 0.000 0.204 141 R C 0.157 176.423 176.300 -0.056 0.000 0.954 141 R CA 0.228 56.276 56.100 -0.086 0.000 1.066 141 R CB -0.069 30.159 30.300 -0.121 0.000 0.991 141 R HN 0.266 nan 8.270 nan 0.000 0.486 142 N N 0.389 119.062 118.700 -0.046 0.000 2.740 142 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 142 N C -0.465 175.025 175.510 -0.033 0.000 1.062 142 N CA 0.618 53.649 53.050 -0.031 0.000 0.704 142 N CB -0.976 37.499 38.487 -0.021 0.000 0.968 142 N HN 0.301 nan 8.380 nan 0.000 0.547 143 L N -0.965 120.232 121.223 -0.043 0.000 3.069 143 L HA 0.242 4.581 4.340 -0.002 0.000 0.271 143 L C 1.584 178.427 176.870 -0.046 0.000 1.201 143 L CA -0.447 54.371 54.840 -0.036 0.000 1.015 143 L CB 0.008 42.058 42.059 -0.015 0.000 1.371 143 L HN 0.143 nan 8.230 nan 0.000 0.574 144 M N -0.458 119.082 119.600 -0.100 0.000 2.446 144 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 144 M C 0.943 177.090 176.300 -0.254 0.000 1.066 144 M CA 1.651 56.842 55.300 -0.182 0.000 1.087 144 M CB -0.899 31.544 32.600 -0.261 0.000 1.406 144 M HN 0.312 nan 8.290 nan 0.000 0.459 145 H N -1.143 117.988 119.070 0.101 0.000 2.469 145 H HA 0.293 4.847 4.556 -0.002 0.000 0.286 145 H C 0.331 175.707 175.328 0.080 0.000 1.106 145 H CA -0.119 56.005 56.048 0.126 0.000 1.055 145 H CB 0.527 30.347 29.762 0.097 0.000 1.618 145 H HN 0.045 nan 8.280 nan 0.000 0.559 146 R N 0.605 121.182 120.500 0.128 0.000 2.615 146 R HA 0.127 4.466 4.340 -0.002 0.000 0.448 146 R C -0.328 176.153 176.300 0.302 0.000 1.009 146 R CA -0.293 55.885 56.100 0.130 0.000 1.111 146 R CB 0.650 30.835 30.300 -0.191 0.000 1.461 146 R HN 0.125 nan 8.270 nan 0.000 0.587 147 K N 0.819 121.341 120.400 0.203 0.000 2.472 147 K HA 0.090 4.409 4.320 -0.002 0.000 0.280 147 K C 0.989 177.675 176.600 0.143 0.000 1.028 147 K CA 1.357 57.691 56.287 0.079 0.000 1.045 147 K CB 0.528 33.061 32.500 0.054 0.000 0.902 147 K HN 0.478 nan 8.250 nan 0.000 0.478 148 G N 3.562 112.383 108.800 0.036 0.000 2.279 148 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.223 148 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.223 148 G C 0.025 175.044 174.900 0.198 0.000 1.015 148 G CA -0.566 44.633 45.100 0.164 0.000 0.621 148 G HN 0.511 nan 8.290 nan 0.000 0.506 149 F N 1.870 121.894 119.950 0.123 0.000 2.506 149 F HA 0.399 4.925 4.527 -0.002 0.000 0.351 149 F C -0.280 175.653 175.800 0.221 0.000 1.136 149 F CA -0.960 57.117 58.000 0.128 0.000 1.298 149 F CB 0.791 39.833 39.000 0.071 0.000 1.145 149 F HN -0.117 nan 8.300 nan 0.000 0.593 150 P HA -0.244 nan 4.420 nan 0.000 0.217 150 P C 1.194 178.691 177.300 0.328 0.000 1.151 150 P CA 1.734 65.005 63.100 0.285 0.000 0.849 150 P CB -0.014 31.782 31.700 0.161 0.000 0.787 151 E N -0.283 120.085 120.200 0.280 0.000 2.511 151 E HA -0.047 4.302 4.350 -0.002 0.000 0.196 151 E C 1.153 177.912 176.600 0.266 0.000 1.066 151 E CA 0.969 57.512 56.400 0.238 0.000 0.871 151 E CB -0.720 29.079 29.700 0.164 0.000 0.863 151 E HN 0.312 nan 8.360 nan 0.000 0.520 152 S N -0.768 115.053 115.700 0.201 0.000 2.575 152 S HA 0.071 4.540 4.470 -0.002 0.000 0.215 152 S C 0.189 174.657 174.600 -0.219 0.000 0.966 152 S CA -0.535 57.693 58.200 0.046 0.000 0.911 152 S CB -0.507 62.637 63.200 -0.093 0.000 0.780 152 S HN 0.176 nan 8.310 nan 0.000 0.514 153 Y N 1.769 122.028 120.300 -0.069 0.000 2.387 153 Y HA 0.481 5.030 4.550 -0.002 0.000 0.330 153 Y C 0.578 176.112 175.900 -0.611 0.000 1.133 153 Y CA -1.429 56.494 58.100 -0.295 0.000 1.152 153 Y CB 0.577 38.962 38.460 -0.125 0.000 1.215 153 Y HN 0.034 nan 8.280 nan 0.000 0.466 154 N N 2.760 121.071 118.700 -0.647 0.000 2.819 154 N HA 0.025 4.764 4.740 -0.002 0.000 0.284 154 N C 0.815 176.286 175.510 -0.065 0.000 1.196 154 N CA 0.307 53.106 53.050 -0.418 0.000 1.114 154 N CB -0.017 38.319 38.487 -0.251 0.000 1.437 154 N HN 0.702 nan 8.380 nan 0.000 0.518 155 R N 1.122 121.613 120.500 -0.015 0.000 2.120 155 R HA -0.041 4.298 4.340 -0.002 0.000 0.234 155 R C 1.720 177.996 176.300 -0.040 0.000 1.123 155 R CA 1.126 57.205 56.100 -0.034 0.000 0.975 155 R CB 0.193 30.490 30.300 -0.005 0.000 0.866 155 R HN 0.422 nan 8.270 nan 0.000 0.446 156 R N 0.114 120.625 120.500 0.019 0.000 2.073 156 R HA -0.079 4.260 4.340 -0.002 0.000 0.234 156 R C 2.326 178.642 176.300 0.027 0.000 1.134 156 R CA 1.494 57.610 56.100 0.026 0.000 0.952 156 R CB -0.320 30.017 30.300 0.062 0.000 0.850 156 R HN 0.192 nan 8.270 nan 0.000 0.433 157 A N 1.075 123.935 122.820 0.067 0.000 1.933 157 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 157 A C 2.056 179.656 177.584 0.027 0.000 1.175 157 A CA 1.076 53.195 52.037 0.137 0.000 0.628 157 A CB -0.476 18.677 19.000 0.256 0.000 0.814 157 A HN 0.265 nan 8.150 nan 0.000 0.444 158 L N -1.067 119.993 121.223 -0.272 0.000 2.012 158 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 158 L C 2.387 179.070 176.870 -0.312 0.000 1.073 158 L CA 2.847 57.210 54.840 -0.794 0.000 0.748 158 L CB -0.529 41.073 42.059 -0.762 0.000 0.891 158 L HN 0.441 nan 8.230 nan 0.000 0.431 159 M N -0.481 119.022 119.600 -0.162 0.000 2.132 159 M HA -0.124 4.355 4.480 -0.002 0.000 0.263 159 M C 2.350 178.632 176.300 -0.031 0.000 1.065 159 M CA 1.615 56.859 55.300 -0.092 0.000 1.122 159 M CB -0.477 32.077 32.600 -0.077 0.000 1.365 159 M HN 0.176 nan 8.290 nan 0.000 0.411 160 R N -1.108 119.397 120.500 0.007 0.000 2.096 160 R HA -0.212 4.127 4.340 -0.002 0.000 0.240 160 R C 2.222 178.569 176.300 0.079 0.000 1.139 160 R CA 2.081 58.208 56.100 0.046 0.000 0.952 160 R CB -1.062 29.288 30.300 0.083 0.000 0.854 160 R HN 0.489 nan 8.270 nan 0.000 0.436 161 F N 1.025 120.967 119.950 -0.012 0.000 2.102 161 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 161 F C 2.031 177.839 175.800 0.014 0.000 1.105 161 F CA 1.341 59.371 58.000 0.049 0.000 1.239 161 F CB -0.154 38.931 39.000 0.141 0.000 0.991 161 F HN -0.271 nan 8.300 nan 0.000 0.474 162 V N -0.483 119.466 119.914 0.058 0.000 2.667 162 V HA -0.220 3.899 4.120 -0.002 0.000 0.252 162 V C 2.197 178.234 176.094 -0.094 0.000 1.065 162 V CA 2.130 64.413 62.300 -0.028 0.000 1.083 162 V CB -0.958 30.906 31.823 0.068 0.000 0.692 162 V HN 0.416 nan 8.190 nan 0.000 0.468 163 T N -0.692 113.819 114.554 -0.072 0.000 2.812 163 T HA -0.163 4.186 4.350 -0.002 0.000 0.264 163 T C 2.151 176.794 174.700 -0.095 0.000 1.042 163 T CA 1.672 63.731 62.100 -0.068 0.000 1.140 163 T CB -0.233 68.609 68.868 -0.043 0.000 0.870 163 T HN 0.511 nan 8.240 nan 0.000 0.445 164 S N 0.833 116.460 115.700 -0.120 0.000 2.359 164 S HA -0.161 4.308 4.470 -0.002 0.000 0.222 164 S C 2.169 176.653 174.600 -0.193 0.000 1.038 164 S CA 1.756 59.864 58.200 -0.154 0.000 1.051 164 S CB -0.717 62.384 63.200 -0.165 0.000 0.944 164 S HN 0.269 nan 8.310 nan 0.000 0.433 165 V N 1.984 121.722 119.914 -0.292 0.000 2.255 165 V HA -0.173 3.945 4.120 -0.002 0.000 0.247 165 V C 2.648 178.657 176.094 -0.141 0.000 1.051 165 V CA 2.369 64.523 62.300 -0.244 0.000 1.018 165 V CB -0.724 30.901 31.823 -0.331 0.000 0.641 165 V HN 0.527 nan 8.190 nan 0.000 0.445 166 K N 0.426 120.749 120.400 -0.129 0.000 2.147 166 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 166 K C 2.079 178.606 176.600 -0.122 0.000 1.049 166 K CA 1.552 57.771 56.287 -0.115 0.000 0.936 166 K CB -0.172 32.271 32.500 -0.094 0.000 0.722 166 K HN 0.638 nan 8.250 nan 0.000 0.446 167 S N -1.263 114.379 115.700 -0.097 0.000 2.603 167 S HA 0.116 4.584 4.470 -0.002 0.000 0.220 167 S C 1.003 175.560 174.600 -0.071 0.000 0.967 167 S CA 0.410 58.565 58.200 -0.075 0.000 0.920 167 S CB 0.445 63.612 63.200 -0.055 0.000 0.773 167 S HN 0.455 nan 8.310 nan 0.000 0.529 168 G N 1.239 109.993 108.800 -0.077 0.000 2.143 168 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.175 168 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.175 168 G C 0.064 174.936 174.900 -0.046 0.000 1.004 168 G CA -0.076 44.991 45.100 -0.055 0.000 0.671 168 G HN 1.282 nan 8.290 nan 0.000 0.512 169 S N -0.302 115.356 115.700 -0.071 0.000 2.573 169 S HA 0.383 4.852 4.470 -0.002 0.000 0.277 169 S C 1.057 175.638 174.600 -0.031 0.000 1.346 169 S CA 0.595 58.737 58.200 -0.095 0.000 1.034 169 S CB 1.302 64.402 63.200 -0.165 0.000 0.879 169 S HN 0.125 nan 8.310 nan 0.000 0.528 170 D N 0.596 120.971 120.400 -0.041 0.000 2.149 170 D HA 0.086 4.725 4.640 -0.002 0.000 0.201 170 D C 0.369 176.822 176.300 0.254 0.000 0.972 170 D CA 1.516 55.606 54.000 0.151 0.000 0.835 170 D CB -0.098 40.796 40.800 0.156 0.000 0.966 170 D HN 0.830 nan 8.370 nan 0.000 0.476 171 Y N -1.356 118.988 120.300 0.073 0.000 2.588 171 Y HA 0.686 5.234 4.550 -0.002 0.000 0.343 171 Y C -1.326 174.588 175.900 0.024 0.000 1.065 171 Y CA -1.711 56.416 58.100 0.046 0.000 1.038 171 Y CB 1.450 39.944 38.460 0.056 0.000 1.297 171 Y HN -0.125 nan 8.280 nan 0.000 0.467 172 A N 1.052 123.970 122.820 0.163 0.000 2.455 172 A HA 0.744 5.062 4.320 -0.002 0.000 0.300 172 A C -1.633 176.206 177.584 0.424 0.000 1.040 172 A CA -0.698 51.412 52.037 0.123 0.000 0.697 172 A CB 0.916 19.748 19.000 -0.280 0.000 1.265 172 A HN 0.962 nan 8.150 nan 0.000 0.407 173 C N 1.565 121.155 119.300 0.483 0.000 2.382 173 C HA 0.890 5.349 4.460 -0.002 0.000 0.327 173 C C 0.791 175.996 174.990 0.358 0.000 1.250 173 C CA -0.129 59.132 59.018 0.405 0.000 1.707 173 C CB 0.729 28.620 27.740 0.252 0.000 2.272 173 C HN 1.118 nan 8.230 nan 0.000 0.506 174 A N 4.335 127.175 122.820 0.033 0.000 2.350 174 A HA 0.916 5.235 4.320 -0.002 0.000 0.324 174 A C -2.764 174.599 177.584 -0.368 0.000 1.118 174 A CA -1.272 50.517 52.037 -0.414 0.000 0.783 174 A CB 0.751 19.280 19.000 -0.786 0.000 1.236 174 A HN 0.645 nan 8.150 nan 0.000 0.457 175 P HA 0.441 nan 4.420 nan 0.000 0.275 175 P C -0.841 176.285 177.300 -0.289 0.000 1.266 175 P CA -0.362 62.551 63.100 -0.312 0.000 0.793 175 P CB 0.663 32.192 31.700 -0.286 0.000 1.074 176 V N 0.571 120.398 119.914 -0.144 0.000 2.588 176 V HA 0.290 4.409 4.120 -0.002 0.000 0.304 176 V C -0.946 175.150 176.094 0.003 0.000 1.042 176 V CA -0.587 61.672 62.300 -0.069 0.000 0.877 176 V CB 1.397 33.195 31.823 -0.041 0.000 0.996 176 V HN 0.413 nan 8.190 nan 0.000 0.425 177 Y N 3.180 123.409 120.300 -0.118 0.000 2.330 177 Y HA 0.553 5.101 4.550 -0.002 0.000 0.336 177 Y C 0.592 176.427 175.900 -0.109 0.000 1.036 177 Y CA -0.203 57.813 58.100 -0.140 0.000 1.125 177 Y CB 1.833 40.179 38.460 -0.190 0.000 1.194 177 Y HN 0.642 nan 8.280 nan 0.000 0.469 178 S N 4.447 119.828 115.700 -0.532 0.000 2.439 178 S HA 0.164 4.633 4.470 -0.002 0.000 0.282 178 S C 0.398 174.642 174.600 -0.594 0.000 1.170 178 S CA -0.286 57.689 58.200 -0.376 0.000 1.054 178 S CB 0.096 63.206 63.200 -0.149 0.000 0.956 178 S HN 0.933 nan 8.310 nan 0.000 0.490 179 H N 3.526 122.521 119.070 -0.126 0.000 2.495 179 H HA 0.033 4.588 4.556 -0.002 0.000 0.287 179 H C 1.613 176.975 175.328 0.056 0.000 1.033 179 H CA 1.424 57.508 56.048 0.060 0.000 1.307 179 H CB 0.118 29.990 29.762 0.183 0.000 1.401 179 H HN 0.531 nan 8.280 nan 0.000 0.555 180 L N 0.034 121.259 121.223 0.003 0.000 2.005 180 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 180 L C 1.625 178.358 176.870 -0.229 0.000 1.072 180 L CA 1.932 56.683 54.840 -0.147 0.000 0.744 180 L CB -0.406 41.437 42.059 -0.360 0.000 0.895 180 L HN 0.392 nan 8.230 nan 0.000 0.433 181 H N -2.314 116.731 119.070 -0.042 0.000 2.563 181 H HA 0.015 4.570 4.556 -0.002 0.000 0.264 181 H C 0.158 175.421 175.328 -0.110 0.000 0.957 181 H CA 0.545 56.550 56.048 -0.072 0.000 1.173 181 H CB -0.086 29.608 29.762 -0.112 0.000 1.420 181 H HN 0.465 nan 8.280 nan 0.000 0.551 182 Y N 1.577 121.683 120.300 -0.324 0.000 3.790 182 Y HA -0.287 4.262 4.550 -0.002 0.000 0.226 182 Y C -1.113 174.570 175.900 -0.363 0.000 1.257 182 Y CA 0.746 58.655 58.100 -0.320 0.000 1.765 182 Y CB -1.304 36.981 38.460 -0.292 0.000 1.552 182 Y HN 0.297 nan 8.280 nan 0.000 0.650 183 D N -0.427 119.603 120.400 -0.616 0.000 2.671 183 D HA 0.406 5.045 4.640 -0.002 0.000 0.273 183 D C -0.583 175.511 176.300 -0.343 0.000 1.264 183 D CA -0.397 53.397 54.000 -0.344 0.000 0.788 183 D CB 1.091 41.776 40.800 -0.191 0.000 1.324 183 D HN 0.012 nan 8.370 nan 0.000 0.424 184 I N 1.558 122.078 120.570 -0.083 0.000 2.696 184 I HA 0.226 4.395 4.170 -0.002 0.000 0.284 184 I C 0.541 176.612 176.117 -0.077 0.000 1.129 184 I CA -0.103 61.181 61.300 -0.027 0.000 1.410 184 I CB 0.436 38.443 38.000 0.011 0.000 1.399 184 I HN 0.353 nan 8.210 nan 0.000 0.579 185 I N 7.104 127.634 120.570 -0.066 0.000 2.304 185 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 185 I C -2.000 174.089 176.117 -0.047 0.000 1.018 185 I CA -1.727 59.538 61.300 -0.059 0.000 1.260 185 I CB 0.866 38.842 38.000 -0.041 0.000 1.390 185 I HN 0.284 nan 8.210 nan 0.000 0.475 186 P HA -0.004 nan 4.420 nan 0.000 0.256 186 P C 0.897 178.179 177.300 -0.029 0.000 1.173 186 P CA 0.831 63.909 63.100 -0.037 0.000 0.768 186 P CB 0.384 32.058 31.700 -0.044 0.000 0.758 187 G N 2.304 111.091 108.800 -0.022 0.000 2.225 187 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.254 187 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.254 187 G C 0.408 175.298 174.900 -0.017 0.000 0.988 187 G CA -0.030 45.060 45.100 -0.016 0.000 0.625 187 G HN 0.867 nan 8.290 nan 0.000 0.527 188 A N 0.091 122.897 122.820 -0.024 0.000 2.363 188 A HA 0.725 5.044 4.320 -0.002 0.000 0.270 188 A C 0.105 177.670 177.584 -0.031 0.000 1.121 188 A CA 0.285 52.308 52.037 -0.024 0.000 0.800 188 A CB 0.528 19.513 19.000 -0.025 0.000 1.052 188 A HN 0.455 nan 8.150 nan 0.000 0.493 189 E N 0.586 120.774 120.200 -0.020 0.000 2.272 189 E HA 0.348 4.697 4.350 -0.002 0.000 0.269 189 E C -0.947 175.650 176.600 -0.005 0.000 0.877 189 E CA -0.486 55.905 56.400 -0.015 0.000 0.755 189 E CB 2.024 31.732 29.700 0.012 0.000 1.192 189 E HN 0.725 nan 8.360 nan 0.000 0.422 190 Q N 2.668 122.460 119.800 -0.012 0.000 2.290 190 Q HA 0.433 4.772 4.340 -0.002 0.000 0.259 190 Q C -1.425 174.637 176.000 0.102 0.000 0.941 190 Q CA -0.646 55.172 55.803 0.025 0.000 0.912 190 Q CB 1.294 30.030 28.738 -0.004 0.000 1.244 190 Q HN 0.305 nan 8.270 nan 0.000 0.441 191 V N 4.798 124.782 119.914 0.115 0.000 2.384 191 V HA 0.390 4.509 4.120 -0.002 0.000 0.287 191 V C -0.467 175.726 176.094 0.165 0.000 1.020 191 V CA -0.690 61.705 62.300 0.159 0.000 0.850 191 V CB 1.662 33.537 31.823 0.086 0.000 0.987 191 V HN 0.594 nan 8.190 nan 0.000 0.436 192 V N 6.186 126.238 119.914 0.230 0.000 2.417 192 V HA 0.534 4.653 4.120 -0.002 0.000 0.291 192 V C 0.065 176.201 176.094 0.070 0.000 1.024 192 V CA -0.679 61.716 62.300 0.159 0.000 0.861 192 V CB 1.887 33.866 31.823 0.260 0.000 0.985 192 V HN 0.807 nan 8.190 nan 0.000 0.436 193 R N 3.514 123.988 120.500 -0.044 0.000 2.402 193 R HA 0.343 4.682 4.340 -0.002 0.000 0.290 193 R C -0.012 175.980 176.300 -0.513 0.000 1.321 193 R CA -0.736 55.247 56.100 -0.195 0.000 1.283 193 R CB 0.264 30.402 30.300 -0.270 0.000 1.111 193 R HN 1.148 nan 8.270 nan 0.000 0.578 194 H N -1.024 118.067 119.070 0.035 0.000 2.527 194 H HA -0.143 4.411 4.556 -0.002 0.000 0.321 194 H C -2.371 172.975 175.328 0.030 0.000 1.092 194 H CA -0.341 55.715 56.048 0.015 0.000 1.118 194 H CB -1.647 28.125 29.762 0.017 0.000 1.536 194 H HN 0.347 nan 8.280 nan 0.000 0.407 195 P HA 0.012 nan 4.420 nan 0.000 0.271 195 P C 0.394 177.748 177.300 0.090 0.000 1.233 195 P CA -0.102 63.026 63.100 0.046 0.000 0.789 195 P CB 1.088 32.815 31.700 0.044 0.000 0.951 196 D N 0.030 120.489 120.400 0.099 0.000 2.183 196 D HA 0.092 4.731 4.640 -0.002 0.000 0.205 196 D C 0.704 177.071 176.300 0.111 0.000 0.962 196 D CA 1.296 55.356 54.000 0.101 0.000 0.849 196 D CB 0.362 41.224 40.800 0.104 0.000 0.978 196 D HN 0.354 nan 8.370 nan 0.000 0.488 197 I N 1.140 121.776 120.570 0.110 0.000 2.533 197 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 197 I C -1.172 175.012 176.117 0.112 0.000 1.056 197 I CA -0.985 60.397 61.300 0.136 0.000 1.057 197 I CB 2.868 40.933 38.000 0.108 0.000 1.240 197 I HN -0.217 nan 8.210 nan 0.000 0.423 198 L N 7.752 129.044 121.223 0.114 0.000 2.325 198 L HA 0.619 4.958 4.340 -0.002 0.000 0.281 198 L C -0.974 175.947 176.870 0.086 0.000 1.004 198 L CA -0.076 54.827 54.840 0.105 0.000 0.823 198 L CB 1.317 43.440 42.059 0.107 0.000 1.236 198 L HN 0.408 nan 8.230 nan 0.000 0.415 199 I N 5.598 126.213 120.570 0.076 0.000 2.353 199 I HA 0.352 4.521 4.170 -0.002 0.000 0.293 199 I C -0.791 175.347 176.117 0.034 0.000 0.992 199 I CA -0.550 60.767 61.300 0.029 0.000 1.268 199 I CB 1.650 39.668 38.000 0.031 0.000 1.387 199 I HN 0.503 nan 8.210 nan 0.000 0.478 200 L N 7.198 128.395 121.223 -0.044 0.000 2.325 200 L HA 0.496 4.834 4.340 -0.002 0.000 0.281 200 L C -0.600 176.237 176.870 -0.055 0.000 1.004 200 L CA 0.021 54.864 54.840 0.004 0.000 0.823 200 L CB 1.362 43.467 42.059 0.078 0.000 1.236 200 L HN 0.551 nan 8.230 nan 0.000 0.415 201 E N 3.898 124.100 120.200 0.003 0.000 2.210 201 E HA 0.752 5.101 4.350 -0.002 0.000 0.266 201 E C -1.067 175.534 176.600 0.003 0.000 0.883 201 E CA -0.498 55.896 56.400 -0.010 0.000 0.761 201 E CB 1.996 31.704 29.700 0.013 0.000 1.156 201 E HN 0.861 nan 8.360 nan 0.000 0.412 202 G N 2.508 111.293 108.800 -0.025 0.000 2.356 202 G HA2 0.143 4.101 3.960 -0.002 0.000 0.294 202 G HA3 0.143 4.101 3.960 -0.002 0.000 0.294 202 G C 0.401 175.259 174.900 -0.069 0.000 1.423 202 G CA -0.645 44.431 45.100 -0.040 0.000 0.806 202 G HN 0.490 nan 8.290 nan 0.000 0.527 203 L N -0.236 120.943 121.223 -0.073 0.000 2.012 203 L HA -0.032 4.307 4.340 -0.002 0.000 0.210 203 L C 1.858 178.673 176.870 -0.091 0.000 1.073 203 L CA 1.198 55.991 54.840 -0.079 0.000 0.748 203 L CB -0.065 41.965 42.059 -0.048 0.000 0.891 203 L HN 0.442 nan 8.230 nan 0.000 0.431 204 N N -0.763 117.858 118.700 -0.130 0.000 2.200 204 N HA 0.053 4.791 4.740 -0.002 0.000 0.224 204 N C 1.504 176.975 175.510 -0.065 0.000 1.179 204 N CA 0.372 53.367 53.050 -0.093 0.000 0.877 204 N CB 1.003 39.423 38.487 -0.112 0.000 1.072 204 N HN 0.190 nan 8.380 nan 0.000 0.519 205 V N -1.306 118.588 119.914 -0.033 0.000 2.794 205 V HA -0.106 4.013 4.120 -0.002 0.000 0.260 205 V C 1.567 177.776 176.094 0.193 0.000 1.103 205 V CA 1.398 63.752 62.300 0.090 0.000 1.125 205 V CB -0.724 31.224 31.823 0.209 0.000 0.702 205 V HN 0.199 nan 8.190 nan 0.000 0.494 206 L N -0.371 120.946 121.223 0.156 0.000 2.592 206 L HA 0.197 4.535 4.340 -0.002 0.000 0.227 206 L C 1.432 178.324 176.870 0.038 0.000 1.127 206 L CA 0.092 55.025 54.840 0.155 0.000 0.884 206 L CB -0.226 41.945 42.059 0.187 0.000 1.065 206 L HN 0.430 nan 8.230 nan 0.000 0.457 207 Q N 0.222 120.022 119.800 -0.000 0.000 2.386 207 Q HA 0.018 4.357 4.340 -0.002 0.000 0.282 207 Q C 0.241 176.209 176.000 -0.053 0.000 1.050 207 Q CA 0.728 56.518 55.803 -0.022 0.000 0.918 207 Q CB 1.069 29.790 28.738 -0.029 0.000 1.266 207 Q HN 0.028 nan 8.270 nan 0.000 0.423 208 T N -0.182 114.349 114.554 -0.039 0.000 2.940 208 T HA 0.830 5.179 4.350 -0.002 0.000 0.288 208 T C -0.424 174.255 174.700 -0.034 0.000 1.045 208 T CA 0.145 62.216 62.100 -0.049 0.000 1.018 208 T CB 1.643 70.486 68.868 -0.042 0.000 1.151 208 T HN 0.797 nan 8.240 nan 0.000 0.529 209 G N 1.116 109.895 108.800 -0.036 0.000 2.341 209 G HA2 0.441 4.400 3.960 -0.002 0.000 0.299 209 G HA3 0.441 4.400 3.960 -0.002 0.000 0.299 209 G C -2.454 172.432 174.900 -0.023 0.000 1.274 209 G CA -0.464 44.622 45.100 -0.023 0.000 0.853 209 G HN 0.515 nan 8.290 nan 0.000 0.493 210 P HA 0.201 nan 4.420 nan 0.000 0.249 210 P C 0.390 177.681 177.300 -0.016 0.000 1.241 210 P CA 0.809 63.901 63.100 -0.013 0.000 0.781 210 P CB 0.529 32.226 31.700 -0.006 0.000 1.088 211 T N -0.453 114.088 114.554 -0.022 0.000 2.883 211 T HA 0.436 4.785 4.350 -0.002 0.000 0.296 211 T C -1.065 173.610 174.700 -0.042 0.000 1.117 211 T CA -0.792 61.292 62.100 -0.026 0.000 1.006 211 T CB 0.993 69.850 68.868 -0.019 0.000 1.191 211 T HN -0.194 nan 8.240 nan 0.000 0.508 212 L N 3.279 124.475 121.223 -0.045 0.000 2.455 212 L HA 0.486 4.825 4.340 -0.002 0.000 0.272 212 L C -0.228 176.592 176.870 -0.083 0.000 1.174 212 L CA 0.964 55.766 54.840 -0.064 0.000 0.869 212 L CB -0.076 41.950 42.059 -0.055 0.000 1.130 212 L HN 0.680 nan 8.230 nan 0.000 0.474 213 M N 3.264 122.791 119.600 -0.121 0.000 2.719 213 M HA 0.269 4.748 4.480 -0.002 0.000 0.291 213 M C 1.130 177.283 176.300 -0.244 0.000 1.264 213 M CA -0.790 54.417 55.300 -0.154 0.000 0.811 213 M CB 1.746 34.261 32.600 -0.143 0.000 1.756 213 M HN 0.434 nan 8.290 nan 0.000 0.464 214 V N -1.629 118.112 119.914 -0.287 0.000 2.469 214 V HA -0.197 3.921 4.120 -0.002 0.000 0.251 214 V C 2.016 177.504 176.094 -1.010 0.000 1.064 214 V CA 2.369 64.408 62.300 -0.436 0.000 1.066 214 V CB -1.603 30.068 31.823 -0.253 0.000 0.667 214 V HN 1.056 nan 8.190 nan 0.000 0.461 215 S N 0.123 115.255 115.700 -0.945 0.000 2.419 215 S HA -0.265 4.204 4.470 -0.002 0.000 0.235 215 S C 1.589 175.816 174.600 -0.622 0.000 1.019 215 S CA 1.656 59.221 58.200 -1.057 0.000 0.982 215 S CB -0.859 62.112 63.200 -0.381 0.000 0.789 215 S HN 0.710 nan 8.310 nan 0.000 0.490 216 D N 1.233 121.387 120.400 -0.410 0.000 2.347 216 D HA 0.119 4.758 4.640 -0.002 0.000 0.215 216 D C 1.496 177.682 176.300 -0.190 0.000 0.976 216 D CA 0.612 54.475 54.000 -0.228 0.000 0.884 216 D CB 0.029 40.737 40.800 -0.153 0.000 0.915 216 D HN 0.476 nan 8.370 nan 0.000 0.526 217 L N -0.193 120.864 121.223 -0.278 0.000 2.616 217 L HA 0.120 4.459 4.340 -0.002 0.000 0.229 217 L C 0.236 177.117 176.870 0.017 0.000 1.110 217 L CA -0.145 54.629 54.840 -0.111 0.000 0.884 217 L CB 0.094 42.104 42.059 -0.083 0.000 1.115 217 L HN -0.187 nan 8.230 nan 0.000 0.481 218 F N 1.441 121.359 119.950 -0.055 0.000 2.495 218 F HA 0.034 4.559 4.527 -0.002 0.000 0.365 218 F C 1.520 177.245 175.800 -0.125 0.000 1.090 218 F CA -0.642 57.306 58.000 -0.087 0.000 1.235 218 F CB 0.250 39.214 39.000 -0.060 0.000 1.119 218 F HN 0.021 nan 8.300 nan 0.000 0.562 219 D N 1.906 122.259 120.400 -0.077 0.000 2.333 219 D HA -0.015 4.624 4.640 -0.002 0.000 0.208 219 D C -0.071 176.172 176.300 -0.096 0.000 0.984 219 D CA 1.051 54.894 54.000 -0.261 0.000 0.873 219 D CB 0.405 40.696 40.800 -0.850 0.000 0.935 219 D HN 0.331 nan 8.370 nan 0.000 0.521 220 F N 0.550 120.380 119.950 -0.200 0.000 2.650 220 F HA 0.246 4.773 4.527 -0.002 0.000 0.310 220 F C -1.390 174.382 175.800 -0.046 0.000 1.112 220 F CA -0.758 57.228 58.000 -0.024 0.000 0.986 220 F CB 1.705 40.774 39.000 0.115 0.000 1.285 220 F HN -0.254 nan 8.300 nan 0.000 0.440 221 S N 5.349 120.899 115.700 -0.250 0.000 2.549 221 S HA 0.825 5.293 4.470 -0.002 0.000 0.280 221 S C -1.905 172.628 174.600 -0.112 0.000 1.109 221 S CA -0.831 57.303 58.200 -0.111 0.000 0.905 221 S CB 2.040 65.236 63.200 -0.007 0.000 1.081 221 S HN 0.747 nan 8.310 nan 0.000 0.477 222 L N 2.649 123.881 121.223 0.015 0.000 2.362 222 L HA 0.554 4.893 4.340 -0.002 0.000 0.275 222 L C -1.541 175.375 176.870 0.078 0.000 0.998 222 L CA -0.857 54.018 54.840 0.058 0.000 0.820 222 L CB 1.933 44.041 42.059 0.082 0.000 1.270 222 L HN 0.900 nan 8.230 nan 0.000 0.415 223 Y N 3.044 123.319 120.300 -0.042 0.000 2.341 223 Y HA 0.529 5.078 4.550 -0.002 0.000 0.338 223 Y C -0.645 175.239 175.900 -0.026 0.000 0.965 223 Y CA -0.750 57.334 58.100 -0.028 0.000 1.108 223 Y CB 1.710 40.150 38.460 -0.034 0.000 1.180 223 Y HN 0.193 nan 8.280 nan 0.000 0.458 224 V N 6.150 125.991 119.914 -0.121 0.000 2.370 224 V HA 0.262 4.380 4.120 -0.002 0.000 0.279 224 V C -0.557 175.560 176.094 0.039 0.000 1.029 224 V CA -0.415 61.883 62.300 -0.004 0.000 0.870 224 V CB 1.131 32.944 31.823 -0.015 0.000 0.984 224 V HN 0.744 nan 8.190 nan 0.000 0.451 225 D N 3.004 123.517 120.400 0.189 0.000 2.350 225 D HA 0.892 5.531 4.640 -0.002 0.000 0.238 225 D C -0.402 175.979 176.300 0.136 0.000 0.989 225 D CA 0.019 54.166 54.000 0.244 0.000 0.921 225 D CB 2.305 43.258 40.800 0.255 0.000 1.297 225 D HN 0.852 nan 8.370 nan 0.000 0.490 226 A N 1.231 124.094 122.820 0.072 0.000 2.540 226 A HA 0.576 4.894 4.320 -0.002 0.000 0.291 226 A C -0.939 176.591 177.584 -0.089 0.000 1.083 226 A CA -0.821 51.193 52.037 -0.038 0.000 0.650 226 A CB 0.924 19.813 19.000 -0.184 0.000 1.292 226 A HN 0.523 nan 8.150 nan 0.000 0.435 227 R N 0.147 120.560 120.500 -0.146 0.000 2.679 227 R HA 0.208 4.547 4.340 -0.002 0.000 0.268 227 R C 0.940 177.143 176.300 -0.161 0.000 1.044 227 R CA 0.097 56.119 56.100 -0.130 0.000 1.105 227 R CB 0.334 30.556 30.300 -0.130 0.000 0.989 227 R HN 0.679 nan 8.270 nan 0.000 0.447 228 I N 1.700 122.230 120.570 -0.067 0.000 2.361 228 I HA -0.276 3.893 4.170 -0.002 0.000 0.251 228 I C 1.162 177.232 176.117 -0.079 0.000 1.133 228 I CA 1.719 63.024 61.300 0.008 0.000 1.413 228 I CB 0.150 38.208 38.000 0.097 0.000 1.073 228 I HN 0.625 nan 8.210 nan 0.000 0.424 229 E N 0.504 120.616 120.200 -0.148 0.000 2.216 229 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 229 E C 1.671 178.048 176.600 -0.372 0.000 0.988 229 E CA 1.003 57.281 56.400 -0.203 0.000 0.834 229 E CB -0.118 29.501 29.700 -0.135 0.000 0.772 229 E HN 0.486 nan 8.360 nan 0.000 0.479 230 D N 0.371 120.475 120.400 -0.493 0.000 2.149 230 D HA -0.075 4.564 4.640 -0.002 0.000 0.201 230 D C 1.908 177.432 176.300 -1.294 0.000 0.972 230 D CA 0.767 54.247 54.000 -0.865 0.000 0.835 230 D CB -0.067 40.160 40.800 -0.956 0.000 0.966 230 D HN 0.221 nan 8.370 nan 0.000 0.476 231 I N 1.049 121.056 120.570 -0.937 0.000 2.315 231 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 231 I C 2.488 178.187 176.117 -0.696 0.000 1.117 231 I CA 0.958 61.852 61.300 -0.677 0.000 1.404 231 I CB -0.251 37.637 38.000 -0.186 0.000 1.071 231 I HN 0.000 nan 8.210 nan 0.000 0.419 232 E N 0.999 120.613 120.200 -0.977 0.000 2.110 232 E HA -0.319 4.030 4.350 -0.002 0.000 0.193 232 E C 2.178 178.408 176.600 -0.616 0.000 0.988 232 E CA 1.366 56.915 56.400 -1.418 0.000 0.804 232 E CB 0.044 28.944 29.700 -1.333 0.000 0.745 232 E HN 0.345 nan 8.360 nan 0.000 0.458 233 Q N 0.124 119.660 119.800 -0.439 0.000 2.079 233 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 233 Q C 1.659 177.686 176.000 0.046 0.000 0.974 233 Q CA 1.972 57.664 55.803 -0.185 0.000 0.840 233 Q CB -0.514 28.128 28.738 -0.160 0.000 0.898 233 Q HN 0.409 nan 8.270 nan 0.000 0.430 234 W N -0.233 120.997 121.300 -0.117 0.000 2.342 234 W HA -0.163 4.496 4.660 -0.002 0.000 0.297 234 W C 2.208 178.721 176.519 -0.009 0.000 1.213 234 W CA 0.948 58.285 57.345 -0.013 0.000 1.251 234 W CB -1.527 27.942 29.460 0.015 0.000 1.136 234 W HN 0.344 nan 8.180 nan 0.000 0.526 235 Y N 0.688 121.015 120.300 0.045 0.000 2.220 235 Y HA -0.152 4.397 4.550 -0.002 0.000 0.291 235 Y C 2.319 178.244 175.900 0.042 0.000 1.129 235 Y CA 1.879 60.003 58.100 0.040 0.000 1.161 235 Y CB -0.679 37.759 38.460 -0.036 0.000 0.997 235 Y HN -0.262 nan 8.280 nan 0.000 0.522 236 V N -0.117 119.730 119.914 -0.113 0.000 2.358 236 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 236 V C 2.700 178.743 176.094 -0.085 0.000 1.047 236 V CA 2.083 64.287 62.300 -0.161 0.000 1.035 236 V CB -1.019 30.749 31.823 -0.092 0.000 0.658 236 V HN 0.601 nan 8.190 nan 0.000 0.452 237 S N -0.010 115.675 115.700 -0.025 0.000 2.383 237 S HA -0.241 4.228 4.470 -0.002 0.000 0.227 237 S C 2.195 176.776 174.600 -0.033 0.000 1.026 237 S CA 1.658 59.859 58.200 0.001 0.000 0.981 237 S CB -0.361 62.869 63.200 0.050 0.000 0.818 237 S HN 0.542 nan 8.310 nan 0.000 0.472 238 R N -0.820 119.647 120.500 -0.055 0.000 2.092 238 R HA -0.019 4.319 4.340 -0.002 0.000 0.231 238 R C 2.156 178.354 176.300 -0.171 0.000 1.119 238 R CA 1.480 57.514 56.100 -0.111 0.000 0.970 238 R CB -0.529 29.721 30.300 -0.084 0.000 0.864 238 R HN 0.571 nan 8.270 nan 0.000 0.440 239 F N 0.894 120.620 119.950 -0.373 0.000 2.095 239 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 239 F C 1.711 177.377 175.800 -0.224 0.000 1.104 239 F CA 1.279 59.069 58.000 -0.350 0.000 1.232 239 F CB -0.123 38.610 39.000 -0.445 0.000 0.987 239 F HN 0.003 nan 8.300 nan 0.000 0.475 240 L N 0.536 121.826 121.223 0.112 0.000 2.012 240 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 240 L C 2.736 179.559 176.870 -0.079 0.000 1.073 240 L CA 1.935 56.807 54.840 0.055 0.000 0.748 240 L CB -1.486 40.609 42.059 0.061 0.000 0.891 240 L HN 0.221 nan 8.230 nan 0.000 0.431 241 A N -1.344 121.400 122.820 -0.125 0.000 1.978 241 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 241 A C 2.278 179.699 177.584 -0.272 0.000 1.170 241 A CA 1.940 53.879 52.037 -0.164 0.000 0.636 241 A CB -0.570 18.340 19.000 -0.150 0.000 0.810 241 A HN 0.437 nan 8.150 nan 0.000 0.448 242 M N -1.402 117.913 119.600 -0.475 0.000 2.562 242 M HA -0.002 4.477 4.480 -0.002 0.000 0.257 242 M C 1.972 177.811 176.300 -0.768 0.000 1.099 242 M CA 0.407 55.234 55.300 -0.789 0.000 1.099 242 M CB -0.075 31.695 32.600 -1.385 0.000 1.427 242 M HN 0.361 nan 8.290 nan 0.000 0.489 243 R N -0.091 120.166 120.500 -0.404 0.000 2.139 243 R HA -0.147 4.192 4.340 -0.002 0.000 0.243 243 R C 1.819 178.094 176.300 -0.042 0.000 1.145 243 R CA 1.943 58.006 56.100 -0.063 0.000 0.976 243 R CB -0.587 29.727 30.300 0.025 0.000 0.866 243 R HN 0.462 nan 8.270 nan 0.000 0.449 244 T N -4.043 110.454 114.554 -0.096 0.000 3.010 244 T HA 0.080 4.429 4.350 -0.002 0.000 0.257 244 T C 1.459 176.116 174.700 -0.072 0.000 1.020 244 T CA 0.355 62.426 62.100 -0.050 0.000 0.938 244 T CB 0.509 69.355 68.868 -0.038 0.000 1.049 244 T HN 0.267 nan 8.240 nan 0.000 0.522 245 T N 0.650 115.119 114.554 -0.142 0.000 3.538 245 T HA 0.540 4.889 4.350 -0.002 0.000 0.204 245 T C 2.284 176.915 174.700 -0.115 0.000 0.870 245 T CA 0.562 62.584 62.100 -0.130 0.000 1.727 245 T CB -0.860 67.911 68.868 -0.162 0.000 1.685 245 T HN 0.195 nan 8.240 nan 0.000 0.454 246 A N 0.938 123.637 122.820 -0.202 0.000 1.873 246 A HA 0.177 4.496 4.320 -0.002 0.000 0.215 246 A C 2.087 179.733 177.584 0.105 0.000 1.186 246 A CA 1.273 53.261 52.037 -0.082 0.000 0.616 246 A CB -1.219 17.714 19.000 -0.111 0.000 0.823 246 A HN 0.546 nan 8.150 nan 0.000 0.442 247 F N 0.304 120.241 119.950 -0.022 0.000 2.451 247 F HA 0.042 4.568 4.527 -0.002 0.000 0.299 247 F C 2.577 178.461 175.800 0.140 0.000 1.101 247 F CA -0.033 57.979 58.000 0.021 0.000 1.436 247 F CB -1.157 37.783 39.000 -0.099 0.000 1.074 247 F HN 0.277 nan 8.300 nan 0.000 0.553 248 A N -0.917 122.053 122.820 0.250 0.000 2.014 248 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 248 A C 1.100 178.804 177.584 0.201 0.000 1.163 248 A CA 0.514 52.697 52.037 0.244 0.000 0.652 248 A CB -0.627 18.438 19.000 0.107 0.000 0.808 248 A HN 0.173 nan 8.150 nan 0.000 0.449 249 D N 0.274 120.738 120.400 0.108 0.000 2.450 249 D HA 0.066 4.705 4.640 -0.002 0.000 0.247 249 D C -1.597 174.595 176.300 -0.181 0.000 1.162 249 D CA -1.557 52.434 54.000 -0.016 0.000 0.879 249 D CB 1.136 41.934 40.800 -0.003 0.000 1.163 249 D HN 0.121 nan 8.370 nan 0.000 0.472 250 P HA -0.032 nan 4.420 nan 0.000 0.233 250 P C 0.614 177.721 177.300 -0.322 0.000 1.167 250 P CA 0.647 63.325 63.100 -0.704 0.000 0.770 250 P CB 0.459 31.909 31.700 -0.417 0.000 0.837 251 E N -0.222 119.888 120.200 -0.149 0.000 2.442 251 E HA 0.024 4.373 4.350 -0.002 0.000 0.195 251 E C 0.714 177.301 176.600 -0.021 0.000 1.030 251 E CA -0.052 56.323 56.400 -0.041 0.000 0.869 251 E CB 0.135 29.828 29.700 -0.013 0.000 0.857 251 E HN 0.108 nan 8.360 nan 0.000 0.505 252 S N 0.081 115.770 115.700 -0.018 0.000 2.549 252 S HA -0.072 4.397 4.470 -0.002 0.000 0.286 252 S C 0.975 175.601 174.600 0.045 0.000 1.314 252 S CA -0.264 57.964 58.200 0.046 0.000 1.062 252 S CB 0.797 64.099 63.200 0.170 0.000 0.865 252 S HN 0.284 nan 8.310 nan 0.000 0.498 253 H N 3.784 122.793 119.070 -0.101 0.000 2.457 253 H HA -0.016 4.539 4.556 -0.002 0.000 0.297 253 H C 0.397 175.478 175.328 -0.411 0.000 1.092 253 H CA 1.963 57.846 56.048 -0.275 0.000 1.309 253 H CB -0.091 29.393 29.762 -0.464 0.000 1.382 253 H HN 0.652 nan 8.280 nan 0.000 0.535 254 F N -0.934 118.884 119.950 -0.221 0.000 2.684 254 F HA 0.165 4.690 4.527 -0.002 0.000 0.298 254 F C 1.586 177.019 175.800 -0.613 0.000 1.120 254 F CA -0.090 57.555 58.000 -0.592 0.000 1.332 254 F CB -0.245 38.368 39.000 -0.645 0.000 0.986 254 F HN 0.274 nan 8.300 nan 0.000 0.524 255 H N 0.053 118.997 119.070 -0.210 0.000 2.422 255 H HA -0.232 4.323 4.556 -0.002 0.000 0.298 255 H C 2.213 177.453 175.328 -0.147 0.000 1.098 255 H CA 2.540 58.527 56.048 -0.101 0.000 1.315 255 H CB -0.240 29.509 29.762 -0.022 0.000 1.382 255 H HN 0.525 nan 8.280 nan 0.000 0.523 256 H N -2.833 116.032 119.070 -0.341 0.000 2.489 256 H HA -0.144 4.411 4.556 -0.002 0.000 0.295 256 H C 1.196 176.323 175.328 -0.335 0.000 1.082 256 H CA 1.420 57.267 56.048 -0.335 0.000 1.295 256 H CB -0.703 28.882 29.762 -0.296 0.000 1.380 256 H HN 0.327 nan 8.280 nan 0.000 0.548 257 Y N 0.824 120.610 120.300 -0.856 0.000 2.516 257 Y HA 0.200 4.749 4.550 -0.002 0.000 0.291 257 Y C 2.664 178.331 175.900 -0.388 0.000 1.131 257 Y CA 0.236 57.738 58.100 -0.997 0.000 1.281 257 Y CB -0.482 37.148 38.460 -1.384 0.000 1.013 257 Y HN 0.499 nan 8.280 nan 0.000 0.554 258 A N -0.173 122.586 122.820 -0.101 0.000 2.070 258 A HA -0.008 4.310 4.320 -0.002 0.000 0.220 258 A C 2.225 179.851 177.584 0.069 0.000 1.159 258 A CA 1.645 53.693 52.037 0.018 0.000 0.656 258 A CB -0.720 18.241 19.000 -0.065 0.000 0.800 258 A HN 0.316 nan 8.150 nan 0.000 0.453 259 A N -1.779 121.111 122.820 0.116 0.000 2.348 259 A HA 0.517 4.836 4.320 -0.002 0.000 0.224 259 A C 0.076 177.838 177.584 0.296 0.000 1.227 259 A CA -0.555 51.578 52.037 0.161 0.000 0.885 259 A CB -0.179 18.882 19.000 0.102 0.000 0.933 259 A HN 0.228 nan 8.150 nan 0.000 0.506 260 F N 2.179 122.177 119.950 0.081 0.000 2.572 260 F HA 0.200 4.726 4.527 -0.002 0.000 0.370 260 F C 1.547 177.397 175.800 0.084 0.000 1.103 260 F CA -0.286 57.780 58.000 0.110 0.000 1.286 260 F CB 0.487 39.598 39.000 0.186 0.000 1.105 260 F HN 0.240 nan 8.300 nan 0.000 0.583 261 S N 1.749 117.541 115.700 0.153 0.000 2.584 261 S HA 0.049 4.518 4.470 -0.002 0.000 0.270 261 S C 0.906 175.588 174.600 0.138 0.000 1.346 261 S CA -0.715 57.545 58.200 0.100 0.000 1.018 261 S CB 0.743 63.961 63.200 0.030 0.000 0.899 261 S HN 0.570 nan 8.310 nan 0.000 0.542 262 D N 1.690 122.149 120.400 0.098 0.000 2.160 262 D HA -0.175 4.464 4.640 -0.002 0.000 0.189 262 D C 2.224 178.578 176.300 0.090 0.000 1.003 262 D CA 2.201 56.256 54.000 0.092 0.000 0.846 262 D CB -0.830 40.004 40.800 0.056 0.000 0.949 262 D HN 0.686 nan 8.370 nan 0.000 0.446 263 S N -0.087 115.648 115.700 0.059 0.000 2.368 263 S HA -0.225 4.244 4.470 -0.002 0.000 0.225 263 S C 1.876 176.510 174.600 0.056 0.000 1.030 263 S CA 1.348 59.573 58.200 0.042 0.000 0.999 263 S CB -0.295 62.916 63.200 0.019 0.000 0.844 263 S HN 0.289 nan 8.310 nan 0.000 0.459 264 Q N 0.503 120.337 119.800 0.057 0.000 2.170 264 Q HA -0.004 4.335 4.340 -0.002 0.000 0.203 264 Q C 2.548 178.730 176.000 0.304 0.000 0.976 264 Q CA 1.486 57.325 55.803 0.060 0.000 0.858 264 Q CB -0.437 28.195 28.738 -0.177 0.000 0.907 264 Q HN 0.801 nan 8.270 nan 0.000 0.433 265 A N 0.098 123.134 122.820 0.359 0.000 1.930 265 A HA -0.056 4.262 4.320 -0.002 0.000 0.215 265 A C 2.262 179.885 177.584 0.064 0.000 1.176 265 A CA 0.688 52.958 52.037 0.388 0.000 0.632 265 A CB -0.329 18.924 19.000 0.422 0.000 0.819 265 A HN 0.187 nan 8.150 nan 0.000 0.445 266 V N -0.339 119.609 119.914 0.056 0.000 2.490 266 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 266 V C 2.534 178.602 176.094 -0.043 0.000 1.061 266 V CA 1.899 64.185 62.300 -0.023 0.000 1.064 266 V CB -0.512 31.313 31.823 0.003 0.000 0.670 266 V HN 0.372 nan 8.190 nan 0.000 0.461 267 V N 0.081 120.001 119.914 0.011 0.000 2.323 267 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 267 V C 2.695 178.790 176.094 0.000 0.000 1.041 267 V CA 1.899 64.211 62.300 0.020 0.000 1.025 267 V CB -0.969 30.881 31.823 0.045 0.000 0.656 267 V HN 0.549 nan 8.190 nan 0.000 0.451 268 A N -0.013 122.818 122.820 0.017 0.000 1.908 268 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 268 A C 2.379 179.753 177.584 -0.349 0.000 1.181 268 A CA 2.352 54.348 52.037 -0.069 0.000 0.627 268 A CB -0.775 18.230 19.000 0.008 0.000 0.818 268 A HN 0.583 nan 8.150 nan 0.000 0.445 269 A N -0.573 121.869 122.820 -0.630 0.000 1.897 269 A HA -0.088 4.231 4.320 -0.002 0.000 0.215 269 A C 2.232 179.799 177.584 -0.030 0.000 1.181 269 A CA 1.309 52.946 52.037 -0.667 0.000 0.620 269 A CB -0.419 18.059 19.000 -0.870 0.000 0.821 269 A HN 0.529 nan 8.150 nan 0.000 0.443 270 R N -0.775 119.708 120.500 -0.028 0.000 2.096 270 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 270 R C 2.192 178.570 176.300 0.128 0.000 1.127 270 R CA 1.497 57.648 56.100 0.086 0.000 0.968 270 R CB -0.181 30.140 30.300 0.035 0.000 0.861 270 R HN 0.573 nan 8.270 nan 0.000 0.440 271 E N 1.089 121.327 120.200 0.064 0.000 2.072 271 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 271 E C 1.732 178.381 176.600 0.081 0.000 0.985 271 E CA 1.184 57.625 56.400 0.068 0.000 0.801 271 E CB -0.112 29.620 29.700 0.053 0.000 0.750 271 E HN 0.242 nan 8.360 nan 0.000 0.452 272 I N 0.098 120.722 120.570 0.090 0.000 2.226 272 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 272 I C 2.358 178.516 176.117 0.068 0.000 1.100 272 I CA 1.206 62.575 61.300 0.116 0.000 1.374 272 I CB -0.470 37.638 38.000 0.180 0.000 1.057 272 I HN 0.348 nan 8.210 nan 0.000 0.413 273 W N 2.478 123.705 121.300 -0.121 0.000 2.338 273 W HA -0.239 4.420 4.660 -0.002 0.000 0.304 273 W C 2.704 179.164 176.519 -0.098 0.000 1.212 273 W CA 1.638 58.845 57.345 -0.231 0.000 1.264 273 W CB -0.274 29.078 29.460 -0.181 0.000 1.142 273 W HN 0.106 nan 8.180 nan 0.000 0.512 274 R N 0.135 120.682 120.500 0.078 0.000 2.075 274 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 274 R C 2.377 178.644 176.300 -0.055 0.000 1.126 274 R CA 2.576 58.682 56.100 0.010 0.000 0.963 274 R CB -0.586 29.763 30.300 0.081 0.000 0.858 274 R HN 0.214 nan 8.270 nan 0.000 0.435 275 T N -2.649 111.897 114.554 -0.013 0.000 3.051 275 T HA 0.160 4.508 4.350 -0.002 0.000 0.255 275 T C 1.754 176.489 174.700 0.058 0.000 1.085 275 T CA 0.419 62.527 62.100 0.013 0.000 1.109 275 T CB 0.185 69.066 68.868 0.021 0.000 0.921 275 T HN 0.180 nan 8.240 nan 0.000 0.488 276 I N 0.523 121.116 120.570 0.039 0.000 3.674 276 I HA 0.243 4.412 4.170 -0.002 0.000 0.248 276 I C 2.012 178.085 176.117 -0.074 0.000 1.134 276 I CA -0.071 61.331 61.300 0.170 0.000 1.519 276 I CB 0.186 38.306 38.000 0.201 0.000 1.598 276 I HN 0.047 nan 8.210 nan 0.000 0.442 277 N N 0.832 119.330 118.700 -0.337 0.000 2.216 277 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 277 N C 1.873 176.819 175.510 -0.941 0.000 1.017 277 N CA 0.713 53.390 53.050 -0.621 0.000 0.861 277 N CB 0.062 38.148 38.487 -0.668 0.000 0.986 277 N HN 0.177 nan 8.380 nan 0.000 0.428 278 R N 0.935 120.725 120.500 -1.183 0.000 2.062 278 R HA -0.019 4.319 4.340 -0.002 0.000 0.229 278 R C -0.828 175.194 176.300 -0.463 0.000 1.128 278 R CA 1.189 56.663 56.100 -1.043 0.000 0.960 278 R CB -0.739 28.977 30.300 -0.973 0.000 0.855 278 R HN 0.149 nan 8.270 nan 0.000 0.432 279 P HA -0.130 nan 4.420 nan 0.000 0.215 279 P C 0.514 177.739 177.300 -0.126 0.000 1.153 279 P CA 1.339 64.393 63.100 -0.077 0.000 0.853 279 P CB -0.170 31.601 31.700 0.118 0.000 0.788 280 N N -0.697 117.778 118.700 -0.376 0.000 2.166 280 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 280 N C 1.517 176.819 175.510 -0.347 0.000 1.019 280 N CA 0.928 53.579 53.050 -0.666 0.000 0.856 280 N CB -0.929 36.879 38.487 -1.131 0.000 0.993 280 N HN -0.034 nan 8.380 nan 0.000 0.426 281 L N -0.144 120.893 121.223 -0.309 0.000 2.044 281 L HA 0.038 4.377 4.340 -0.002 0.000 0.205 281 L C 1.953 178.765 176.870 -0.097 0.000 1.075 281 L CA 1.317 56.048 54.840 -0.181 0.000 0.747 281 L CB -0.665 41.279 42.059 -0.192 0.000 0.903 281 L HN -0.012 nan 8.230 nan 0.000 0.435 282 V N -0.263 119.587 119.914 -0.107 0.000 2.453 282 V HA -0.199 3.919 4.120 -0.002 0.000 0.247 282 V C 2.419 178.495 176.094 -0.031 0.000 1.048 282 V CA 1.979 64.248 62.300 -0.052 0.000 1.049 282 V CB -0.575 31.218 31.823 -0.049 0.000 0.672 282 V HN 0.491 nan 8.190 nan 0.000 0.457 283 E N -0.107 120.074 120.200 -0.032 0.000 2.140 283 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 283 E C 1.722 178.323 176.600 0.002 0.000 0.973 283 E CA 1.279 57.682 56.400 0.006 0.000 0.829 283 E CB 0.031 29.765 29.700 0.057 0.000 0.781 283 E HN 0.706 nan 8.360 nan 0.000 0.466 284 N N -0.615 118.066 118.700 -0.031 0.000 2.557 284 N HA 0.169 4.908 4.740 -0.002 0.000 0.217 284 N C 1.610 177.116 175.510 -0.008 0.000 1.062 284 N CA 0.038 53.076 53.050 -0.020 0.000 0.863 284 N CB 0.574 39.035 38.487 -0.044 0.000 1.390 284 N HN -0.064 nan 8.380 nan 0.000 0.445 285 I N 0.431 120.992 120.570 -0.016 0.000 2.296 285 I HA -0.081 4.088 4.170 -0.002 0.000 0.242 285 I C 1.631 177.848 176.117 0.166 0.000 1.087 285 I CA 0.598 61.931 61.300 0.055 0.000 1.393 285 I CB -0.032 37.975 38.000 0.011 0.000 1.093 285 I HN 0.098 nan 8.210 nan 0.000 0.421 286 L N 1.685 122.978 121.223 0.117 0.000 2.127 286 L HA -0.093 4.246 4.340 -0.002 0.000 0.211 286 L C -0.530 176.332 176.870 -0.014 0.000 1.089 286 L CA 2.177 57.065 54.840 0.081 0.000 0.757 286 L CB -1.872 40.208 42.059 0.035 0.000 0.899 286 L HN 0.086 nan 8.230 nan 0.000 0.434 287 P HA -0.046 nan 4.420 nan 0.000 0.234 287 P C 1.209 178.501 177.300 -0.013 0.000 1.167 287 P CA 1.128 64.218 63.100 -0.016 0.000 0.763 287 P CB -0.184 31.514 31.700 -0.004 0.000 0.835 288 T N -4.576 109.990 114.554 0.020 0.000 3.081 288 T HA 0.083 4.432 4.350 -0.002 0.000 0.250 288 T C 1.794 176.476 174.700 -0.031 0.000 1.100 288 T CA -0.097 62.024 62.100 0.035 0.000 1.038 288 T CB -0.340 68.592 68.868 0.107 0.000 0.962 288 T HN -0.009 nan 8.240 nan 0.000 0.516 289 R N 1.818 122.183 120.500 -0.224 0.000 2.120 289 R HA 0.007 4.346 4.340 -0.002 0.000 0.234 289 R C -0.879 175.258 176.300 -0.273 0.000 1.123 289 R CA 1.101 56.862 56.100 -0.566 0.000 0.975 289 R CB -1.033 28.693 30.300 -0.957 0.000 0.866 289 R HN 0.348 nan 8.270 nan 0.000 0.446 290 P HA -0.082 nan 4.420 nan 0.000 0.225 290 P C 0.370 177.727 177.300 0.095 0.000 1.148 290 P CA 1.187 64.290 63.100 0.005 0.000 0.779 290 P CB 0.057 31.777 31.700 0.034 0.000 0.780 291 R N -1.098 119.420 120.500 0.029 0.000 2.290 291 R HA 0.291 4.630 4.340 -0.002 0.000 0.197 291 R C 0.783 177.101 176.300 0.031 0.000 0.913 291 R CA -0.173 55.948 56.100 0.036 0.000 1.040 291 R CB 0.025 30.336 30.300 0.018 0.000 0.992 291 R HN 0.087 nan 8.270 nan 0.000 0.500 292 A N 0.867 123.700 122.820 0.021 0.000 2.498 292 A HA 0.066 4.385 4.320 -0.002 0.000 0.239 292 A C 1.110 178.660 177.584 -0.057 0.000 1.068 292 A CA 0.023 52.061 52.037 0.003 0.000 0.766 292 A CB 0.412 19.439 19.000 0.045 0.000 1.003 292 A HN 0.215 nan 8.150 nan 0.000 0.497 293 T N 1.419 115.846 114.554 -0.211 0.000 2.708 293 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 293 T C 0.467 175.045 174.700 -0.204 0.000 1.037 293 T CA 1.488 63.389 62.100 -0.331 0.000 1.146 293 T CB -0.250 68.071 68.868 -0.912 0.000 0.865 293 T HN 0.444 nan 8.240 nan 0.000 0.435 294 L N 1.940 123.044 121.223 -0.199 0.000 2.406 294 L HA 0.516 4.855 4.340 -0.002 0.000 0.270 294 L C -1.053 175.792 176.870 -0.042 0.000 0.982 294 L CA -0.949 53.855 54.840 -0.060 0.000 0.843 294 L CB 1.694 43.776 42.059 0.038 0.000 1.225 294 L HN -0.104 nan 8.230 nan 0.000 0.412 295 V N 6.397 126.279 119.914 -0.054 0.000 2.432 295 V HA 0.310 4.429 4.120 -0.002 0.000 0.271 295 V C 0.202 176.250 176.094 -0.078 0.000 1.046 295 V CA -0.323 61.961 62.300 -0.028 0.000 0.945 295 V CB 1.137 32.903 31.823 -0.095 0.000 0.992 295 V HN 0.542 nan 8.190 nan 0.000 0.471 296 L N 6.882 128.080 121.223 -0.041 0.000 2.264 296 L HA 0.528 4.866 4.340 -0.002 0.000 0.287 296 L C 0.318 177.178 176.870 -0.018 0.000 1.039 296 L CA -0.344 54.434 54.840 -0.103 0.000 0.829 296 L CB 0.737 42.719 42.059 -0.127 0.000 1.211 296 L HN 0.560 nan 8.230 nan 0.000 0.427 297 R N 3.525 124.006 120.500 -0.032 0.000 2.207 297 R HA 0.423 4.762 4.340 -0.002 0.000 0.334 297 R C -0.689 175.636 176.300 0.043 0.000 1.013 297 R CA -0.632 55.477 56.100 0.015 0.000 0.858 297 R CB 1.364 31.658 30.300 -0.009 0.000 1.094 297 R HN 0.447 nan 8.270 nan 0.000 0.457 298 K N 1.868 122.328 120.400 0.100 0.000 2.138 298 K HA 0.232 4.551 4.320 -0.002 0.000 0.263 298 K C -0.452 176.240 176.600 0.154 0.000 0.965 298 K CA -0.839 55.543 56.287 0.158 0.000 0.868 298 K CB 1.290 33.960 32.500 0.282 0.000 1.083 298 K HN 0.387 nan 8.250 nan 0.000 0.443 299 D N 0.532 121.021 120.400 0.149 0.000 2.433 299 D HA 0.083 4.722 4.640 -0.002 0.000 0.255 299 D C 1.136 177.575 176.300 0.231 0.000 1.226 299 D CA -0.161 53.917 54.000 0.129 0.000 1.015 299 D CB 0.978 41.834 40.800 0.094 0.000 1.091 299 D HN 0.589 nan 8.370 nan 0.000 0.527 300 A N 0.566 123.481 122.820 0.158 0.000 2.139 300 A HA -0.204 4.115 4.320 -0.002 0.000 0.221 300 A C 1.127 178.941 177.584 0.383 0.000 1.159 300 A CA 1.774 53.941 52.037 0.218 0.000 0.662 300 A CB -0.431 18.620 19.000 0.085 0.000 0.796 300 A HN 0.557 nan 8.150 nan 0.000 0.463 301 D N -3.554 117.005 120.400 0.264 0.000 2.325 301 D HA 0.162 4.801 4.640 -0.002 0.000 0.225 301 D C 0.395 176.828 176.300 0.222 0.000 1.096 301 D CA 0.312 54.454 54.000 0.237 0.000 0.844 301 D CB -0.545 40.340 40.800 0.141 0.000 0.925 301 D HN 0.588 nan 8.370 nan 0.000 0.513 302 H N -2.145 116.952 119.070 0.045 0.000 3.844 302 H HA -0.158 4.396 4.556 -0.002 0.000 0.156 302 H C -0.086 175.216 175.328 -0.044 0.000 0.843 302 H CA 0.833 56.727 56.048 -0.256 0.000 1.249 302 H CB -1.949 27.504 29.762 -0.515 0.000 0.886 302 H HN 0.133 nan 8.280 nan 0.000 0.444 303 S N 0.528 116.300 115.700 0.121 0.000 2.510 303 S HA 0.326 4.795 4.470 -0.002 0.000 0.279 303 S C 0.601 175.256 174.600 0.091 0.000 1.284 303 S CA -0.497 57.760 58.200 0.095 0.000 1.059 303 S CB 0.132 63.382 63.200 0.083 0.000 0.901 303 S HN 0.287 nan 8.310 nan 0.000 0.491 304 I N 5.817 126.432 120.570 0.076 0.000 2.406 304 I HA 0.129 4.298 4.170 -0.002 0.000 0.293 304 I C 0.962 177.097 176.117 0.029 0.000 1.101 304 I CA -0.069 61.255 61.300 0.040 0.000 1.334 304 I CB 0.320 38.320 38.000 0.000 0.000 1.421 304 I HN 0.614 nan 8.210 nan 0.000 0.513 305 N N 6.211 124.929 118.700 0.030 0.000 2.171 305 N HA 0.236 4.975 4.740 -0.002 0.000 0.212 305 N C 0.000 175.530 175.510 0.032 0.000 1.184 305 N CA 0.076 53.149 53.050 0.039 0.000 0.888 305 N CB 0.804 39.321 38.487 0.050 0.000 1.038 305 N HN 0.537 nan 8.380 nan 0.000 0.517 306 R N -0.045 120.455 120.500 -0.000 0.000 2.668 306 R HA 0.590 4.929 4.340 -0.002 0.000 0.272 306 R C -1.445 174.817 176.300 -0.063 0.000 1.019 306 R CA -0.575 55.527 56.100 0.003 0.000 0.894 306 R CB 1.976 32.281 30.300 0.008 0.000 1.228 306 R HN -0.135 nan 8.270 nan 0.000 0.460 307 L N 1.016 122.221 121.223 -0.031 0.000 2.434 307 L HA 0.581 4.920 4.340 -0.002 0.000 0.260 307 L C -0.759 176.141 176.870 0.050 0.000 0.983 307 L CA -0.601 54.167 54.840 -0.119 0.000 0.820 307 L CB 2.245 44.021 42.059 -0.472 0.000 1.361 307 L HN 0.416 nan 8.230 nan 0.000 0.410 308 R N 2.268 122.764 120.500 -0.007 0.000 2.468 308 R HA 0.600 4.939 4.340 -0.002 0.000 0.302 308 R C -1.892 174.473 176.300 0.108 0.000 1.041 308 R CA -0.725 55.399 56.100 0.039 0.000 0.899 308 R CB 1.440 31.657 30.300 -0.138 0.000 1.167 308 R HN 0.583 nan 8.270 nan 0.000 0.483 309 L N 3.739 125.134 121.223 0.285 0.000 2.307 309 L HA 0.480 4.819 4.340 -0.002 0.000 0.282 309 L C -0.248 176.799 176.870 0.296 0.000 1.051 309 L CA -0.257 54.768 54.840 0.308 0.000 0.804 309 L CB 1.189 43.553 42.059 0.508 0.000 1.197 309 L HN 0.512 nan 8.230 nan 0.000 0.431 310 R N 3.719 124.348 120.500 0.216 0.000 2.296 310 R HA 0.122 4.461 4.340 -0.002 0.000 0.323 310 R C 0.705 177.062 176.300 0.096 0.000 1.067 310 R CA 0.085 56.267 56.100 0.136 0.000 0.946 310 R CB 0.550 30.873 30.300 0.039 0.000 0.991 310 R HN 0.722 nan 8.270 nan 0.000 0.448 311 K N 2.568 123.009 120.400 0.069 0.000 2.356 311 K HA 0.108 4.427 4.320 -0.002 0.000 0.195 311 K C 0.334 176.934 176.600 -0.001 0.000 1.037 311 K CA 0.448 56.769 56.287 0.056 0.000 1.014 311 K CB 0.503 33.046 32.500 0.072 0.000 0.815 311 K HN 0.275 nan 8.250 nan 0.000 0.507 312 L N 0.000 121.185 121.223 -0.063 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 312 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 312 L CB 0.000 41.996 42.059 -0.104 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502